17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide

C32H40N4O7 — CID 91068087

IUPAC17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(OC)c(CN(C)C5CC6CCC5C6)cc(O)c4C(=O)C3=C3OCOC312
InChIInChI=1S/C32H40N4O7/c1-35(2)25-19-10-16-9-18-23(21(37)11-17(28(18)41-4)12-36(3)20-8-14-5-6-15(20)7-14)26(38)22(16)30-32(19,43-13-42-30)29(33)24(27(25)39)31(34)40/h11,14-16,19-20,24-25,33,37H,5-10,12-13H2,1-4H3,(H2,34,40)/b33-29+
InChIKeyPPSYCSAPRVESBM-XPXRSFDGSA-N
MW592.69 g/mol
LogP2.03
Rot. Bonds6

About 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide

17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide (PubChem CID 91068087) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide.

Molecular Properties

Compound Name17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide
PubChem CID91068087
Molecular FormulaC32H40N4O7
Molecular Weight592.69 g/mol
Exact Mass592.29
IUPAC Name17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(OC)c(CN(C)C5CC6CCC5C6)cc(O)c4C(=O)C3=C3OCOC312
InChIInChI=1S/C32H40N4O7/c1-35(2)25-19-10-16-9-18-23(21(37)11-17(28(18)41-4)12-36(3)20-8-14-5-6-15(20)7-14)26(38)22(16)30-32(19,43-13-42-30)29(33)24(27(25)39)31(34)40/h11,14-16,19-20,24-25,33,37H,5-10,12-13H2,1-4H3,(H2,34,40)/b33-29+
InChIKeyPPSYCSAPRVESBM-XPXRSFDGSA-N
XLogP2.03
TPSA155.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide with MolForge

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Related Compounds

8-[[cyclobutylmethyl(methyl)amino]methyl]-4-(dimethylamino)-10-hydroxy-1-imino-7,12,12a-trimethoxy-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91601732
(4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817359
4-(dimethylamino)-10-hydroxy-8-(hydroxymethyl)-7,12a-dimethoxy-12-methyl-1,3,11-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91060038
7-chloro-4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-8-[[methyl-(1-methylcyclobutyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91098649
4-(dimethylamino)-8-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-10-hydroxy-1-imino-12,12a-dimethoxy-3,11-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90722796
4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91572914
(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126664098
4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 90998496
(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123558847
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[methyl(2-methylpropyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123990686
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123448556
(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide
CID 126663946

Frequently Asked Questions

What is the IUPAC name of 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide?
The IUPAC name of 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide (CID 91068087) is 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide.
What is the SMILES notation for 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide?
The canonical SMILES for 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(OC)c(CN(C)C5CC6CCC5C6)cc(O)c4C(=O)C3=C3OCOC312.
What is the InChIKey of 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide?
The InChIKey is PPSYCSAPRVESBM-XPXRSFDGSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-35(2)25-19-10-16-9-18-23(21(37)11-17(28(18)41-4)12-36(3)20-8-14-5-6-15(20)7-14)26(38)22(16)30-32(19,43-13-42-30)29(33)24(27(25)39)31(34)40/h11,14-16,19-20,24-25,33,37H,5-10,12-13H2,1-4H3,(H2,34,40)/b33-29+.
What are the key properties of 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide?
17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide is sourced from PubChem (CID 91068087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).