[(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

C30H40N2O4 — CID 139332620

IUPAC[(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
SMILESC/C=C\C(=C/OC=O)C(=O)N(C)C(C)C1CCC2(C)C3Cc4ccc(O)cc4C12CCN3CC1CC1
InChIInChI=1S/C30H40N2O4/c1-5-6-23(18-36-19-33)28(35)31(4)20(2)25-11-12-29(3)27-15-22-9-10-24(34)16-26(22)30(25,29)13-14-32(27)17-21-7-8-21/h5-6,9-10,16,18-21,25,27,34H,7-8,11-15,17H2,1-4H3/b6-5-,23-18+
InChIKeyFYFVNNKBOBGTEY-UINBHVBHSA-N
MW492.66 g/mol
LogP4.57
Rot. Bonds8

About [(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

[(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 (PubChem CID 139332620) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139332620
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name[(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
SMILESC/C=C\C(=C/OC=O)C(=O)N(C)C(C)C1CCC2(C)C3Cc4ccc(O)cc4C12CCN3CC1CC1
InChIInChI=1S/C30H40N2O4/c1-5-6-23(18-36-19-33)28(35)31(4)20(2)25-11-12-29(3)27-15-22-9-10-24(34)16-26(22)30(25,29)13-14-32(27)17-21-7-8-21/h5-6,9-10,16,18-21,25,27,34H,7-8,11-15,17H2,1-4H3/b6-5-,23-18+
InChIKeyFYFVNNKBOBGTEY-UINBHVBHSA-N
XLogP4.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
(1S,9R,13S)-10-(cyclobutylmethyl)-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;2,3-dihydroxybutanedioic acid
CID 90673018
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,9S)-10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 76969780
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1R,9R,10S,11R)-17-(cyclopropylmethyl)-4-hydroxy-10-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70569626
N-[17-(cyclopropylmethyl)-4,10-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888
N-[18-(cyclopropylmethyl)-4-hydroxy-12-methyl-18-azahexacyclo[7.6.3.110,13.01,10.02,7.012,15]nonadeca-2(7),3,5-trien-14-yl]-N,1-dimethyl-6-oxopyridine-2-carboxamide
CID 147068674
(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699231
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
N-[17-(cyclopropylmethyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 134189186

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C\C(=C/OC=O)C(=O)N(C)C(C)C1CCC2(C)C3Cc4ccc(O)cc4C12CCN3CC1CC1.
What is the InChIKey of [(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?
The InChIKey is FYFVNNKBOBGTEY-UINBHVBHSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-5-6-23(18-36-19-33)28(35)31(4)20(2)25-11-12-29(3)27-15-22-9-10-24(34)16-26(22)30(25,29)13-14-32(27)17-21-7-8-21/h5-6,9-10,16,18-21,25,27,34H,7-8,11-15,17H2,1-4H3/b6-5-,23-18+.
What are the key properties of [(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?
[(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 has a molecular weight of 492.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139332620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).