[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C52H67N9O5 — CID 162871204

IUPAC[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC=C(C)CC1(c3ccnc(NCNC)c3)CCCN/C(=N\C)N1)C(=O)c1cccc(CC(C)(C)Cc3ccc(N)nc3)c1C2=O
InChIInChI=1S/C52H67N9O5/c1-7-56-41-25-36-13-9-8-12-35(36)24-38(41)31-65-47(64)52-46(63)44-37(29-49(3,4)28-34-16-17-42(53)59-30-34)14-10-15-40(44)45(62)51(52,66-52)21-18-33(2)27-50(20-11-22-58-48(55-6)61-50)39-19-23-57-43(26-39)60-32-54-5/h9-10,13-19,23,25-26,30,35,38,41,54,56H,7-8,11-12,20-22,24,27-29,31-32H2,1-6H3,(H2,53,59)(H,57,60)(H2,55,58,61)
InChIKeyQFOQCYZVEPFQGH-UHFFFAOYSA-N
MW898.17 g/mol
LogP6.36
Rot. Bonds17

About [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162871204) has the molecular formula C52H67N9O5 and a molecular weight of 898.17 g/mol. Its IUPAC name is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162871204
Molecular FormulaC52H67N9O5
Molecular Weight898.17 g/mol
Exact Mass897.53
IUPAC Name[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC=C(C)CC1(c3ccnc(NCNC)c3)CCCN/C(=N\C)N1)C(=O)c1cccc(CC(C)(C)Cc3ccc(N)nc3)c1C2=O
InChIInChI=1S/C52H67N9O5/c1-7-56-41-25-36-13-9-8-12-35(36)24-38(41)31-65-47(64)52-46(63)44-37(29-49(3,4)28-34-16-17-42(53)59-30-34)14-10-15-40(44)45(62)51(52,66-52)21-18-33(2)27-50(20-11-22-58-48(55-6)61-50)39-19-23-57-43(26-39)60-32-54-5/h9-10,13-19,23,25-26,30,35,38,41,54,56H,7-8,11-12,20-22,24,27-29,31-32H2,1-6H3,(H2,53,59)(H,57,60)(H2,55,58,61)
InChIKeyQFOQCYZVEPFQGH-UHFFFAOYSA-N
XLogP6.36
TPSA197.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500898.17
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Related Compounds

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162797097
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162791723
[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162943084
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163138547
[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163140964
[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162794733
[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163164470
(1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione
CID 163123956
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163172238
[(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793711
(1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione
CID 163010551
(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione
CID 163130915

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162871204) is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC=C(C)CC1(c3ccnc(NCNC)c3)CCCN/C(=N\C)N1)C(=O)c1cccc(CC(C)(C)Cc3ccc(N)nc3)c1C2=O.
What is the InChIKey of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is QFOQCYZVEPFQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N9O5/c1-7-56-41-25-36-13-9-8-12-35(36)24-38(41)31-65-47(64)52-46(63)44-37(29-49(3,4)28-34-16-17-42(53)59-30-34)14-10-15-40(44)45(62)51(52,66-52)21-18-33(2)27-50(20-11-22-58-48(55-6)61-50)39-19-23-57-43(26-39)60-32-54-5/h9-10,13-19,23,25-26,30,35,38,41,54,56H,7-8,11-12,20-22,24,27-29,31-32H2,1-6H3,(H2,53,59)(H,57,60)(H2,55,58,61).
What are the key properties of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 898.17 g/mol, XLogP of 6.36, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162871204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).