[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

C30H42N4O2 — CID 174343653

IUPAC[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCN(C)CCN(C)C(=O)ON=C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C30H42N4O2/c1-29-14-12-23(32-36-28(35)34(5)18-17-33(3)4)19-22(29)8-9-24-26-11-10-25(21-7-6-16-31-20-21)30(26,2)15-13-27(24)29/h6-7,10,16,19-20,24,26-27H,8-9,11-15,17-18H2,1-5H3/t24-,26+,27+,29+,30-/m1/s1
InChIKeyGZDQJBFHSAUMNM-FKPLOFJISA-N
MW490.69 g/mol
LogP6.02
Rot. Bonds5

About [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (PubChem CID 174343653) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
PubChem CID174343653
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Name[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCN(C)CCN(C)C(=O)ON=C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C30H42N4O2/c1-29-14-12-23(32-36-28(35)34(5)18-17-33(3)4)19-22(29)8-9-24-26-11-10-25(21-7-6-16-31-20-21)30(26,2)15-13-27(24)29/h6-7,10,16,19-20,24,26-27H,8-9,11-15,17-18H2,1-5H3/t24-,26+,27+,29+,30-/m1/s1
InChIKeyGZDQJBFHSAUMNM-FKPLOFJISA-N
XLogP6.02
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate
CID 174343708
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate
CID 174343651
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] acetate
CID 174344704
(3aS,3bS,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68790047
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-diethylcarbamate
CID 76902363
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate
CID 174344443
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
acetic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 118519968

Frequently Asked Questions

What is the IUPAC name of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The IUPAC name of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (CID 174343653) is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate is CN(C)CCN(C)C(=O)ON=C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The InChIKey is GZDQJBFHSAUMNM-FKPLOFJISA-N. The full InChI is InChI=1S/C30H42N4O2/c1-29-14-12-23(32-36-28(35)34(5)18-17-33(3)4)19-22(29)8-9-24-26-11-10-25(21-7-6-16-31-20-21)30(26,2)15-13-27(24)29/h6-7,10,16,19-20,24,26-27H,8-9,11-15,17-18H2,1-5H3/t24-,26+,27+,29+,30-/m1/s1.
What are the key properties of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate has a molecular weight of 490.69 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 174343653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).