(Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide

C32H48N4O3 — CID 134189164

IUPAC(Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide
SMILES[H]/N=C(/C=C\C(N)=O)C(=O)N(C)C(CC)C1CCC2(CC)C(C)N(CC3CC3)CCC12c1cc(O)ccc1CC
InChIInChI=1S/C32H48N4O3/c1-6-23-11-12-24(37)19-26(23)32-17-18-36(20-22-9-10-22)21(4)31(32,8-3)16-15-25(32)28(7-2)35(5)30(39)27(33)13-14-29(34)38/h11-14,19,21-22,25,28,33,37H,6-10,15-18,20H2,1-5H3,(H2,34,38)/b14-13-,33-27-
InChIKeyCLYHWGCSLJRKAZ-LZTILWGQSA-N
MW536.76 g/mol
LogP4.80
Rot. Bonds11

About (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide

(Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide (PubChem CID 134189164) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide
PubChem CID134189164
Molecular FormulaC32H48N4O3
Molecular Weight536.76 g/mol
Exact Mass536.37
IUPAC Name(Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide
SMILES[H]/N=C(/C=C\C(N)=O)C(=O)N(C)C(CC)C1CCC2(CC)C(C)N(CC3CC3)CCC12c1cc(O)ccc1CC
InChIInChI=1S/C32H48N4O3/c1-6-23-11-12-24(37)19-26(23)32-17-18-36(20-22-9-10-22)21(4)31(32,8-3)16-15-25(32)28(7-2)35(5)30(39)27(33)13-14-29(34)38/h11-14,19,21-22,25,28,33,37H,6-10,15-18,20H2,1-5H3,(H2,34,38)/b14-13-,33-27-
InChIKeyCLYHWGCSLJRKAZ-LZTILWGQSA-N
XLogP4.80
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide with MolForge

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Related Compounds

N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 139332621
5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one
CID 146232372
N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyrazine-3-carboxamide
CID 166814278
[(1E,3Z)-2-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]ethyl-methylcarbamoyl]penta-1,3-dienyl] formate
CID 139332620
2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
CID 126581632
phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate
CID 126694701
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
N-[1-amino-10-(cyclopropylmethyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylbenzamide
CID 123608473
(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 50909104
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 3054740
1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide?
The IUPAC name of (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide (CID 134189164) is (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide.
What is the SMILES notation for (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide?
The canonical SMILES for (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide is [H]/N=C(/C=C\C(N)=O)C(=O)N(C)C(CC)C1CCC2(CC)C(C)N(CC3CC3)CCC12c1cc(O)ccc1CC.
What is the InChIKey of (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide?
The InChIKey is CLYHWGCSLJRKAZ-LZTILWGQSA-N. The full InChI is InChI=1S/C32H48N4O3/c1-6-23-11-12-24(37)19-26(23)32-17-18-36(20-22-9-10-22)21(4)31(32,8-3)16-15-25(32)28(7-2)35(5)30(39)27(33)13-14-29(34)38/h11-14,19,21-22,25,28,33,37H,6-10,15-18,20H2,1-5H3,(H2,34,38)/b14-13-,33-27-.
What are the key properties of (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide?
(Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide has a molecular weight of 536.76 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide is sourced from PubChem (CID 134189164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).