1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid

C34H46N2O2 — CID 174790214

IUPAC1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid
SMILESC[C@]12CC[C@H](C3CC(C(=O)O)CCN3CC3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C34H46N2O2/c1-33-14-11-23(31-19-24(32(37)38)13-17-36(31)21-22-5-6-22)18-26(33)7-8-27-29-10-9-28(25-4-3-16-35-20-25)34(29,2)15-12-30(27)33/h3-4,7,9,16,20,22-24,27,29-31H,5-6,8,10-15,17-19,21H2,1-2H3,(H,37,38)/t23-,24?,27-,29-,30-,31?,33-,34+/m0/s1
InChIKeyGMLBMJNPRBFHEW-WULLVQLLSA-N
MW514.75 g/mol
LogP7.23
Rot. Bonds5

About 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid

1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid (PubChem CID 174790214) has the molecular formula C34H46N2O2 and a molecular weight of 514.75 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid
PubChem CID174790214
Molecular FormulaC34H46N2O2
Molecular Weight514.75 g/mol
Exact Mass514.36
IUPAC Name1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid
SMILESC[C@]12CC[C@H](C3CC(C(=O)O)CCN3CC3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C34H46N2O2/c1-33-14-11-23(31-19-24(32(37)38)13-17-36(31)21-22-5-6-22)18-26(33)7-8-27-29-10-9-28(25-4-3-16-35-20-25)34(29,2)15-12-30(27)33/h3-4,7,9,16,20,22-24,27,29-31H,5-6,8,10-15,17-19,21H2,1-2H3,(H,37,38)/t23-,24?,27-,29-,30-,31?,33-,34+/m0/s1
InChIKeyGMLBMJNPRBFHEW-WULLVQLLSA-N
XLogP7.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(E)-but-2-enedioic acid;2-[(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]-1-methylpiperidine-4-carboxylic acid
CID 174868631
[(3S,8R,10R,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-yl] 1-methylpyrrolidine-3-carboxylate
CID 145087943
[(9S,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] 1-pyridin-3-ylpiperidine-4-carboxylate
CID 145087929
(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
10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316
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
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
CID 86293617
[(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
benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 86293610
[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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid (CID 174790214) is 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid is C[C@]12CC[C@H](C3CC(C(=O)O)CCN3CC3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid?
The InChIKey is GMLBMJNPRBFHEW-WULLVQLLSA-N. The full InChI is InChI=1S/C34H46N2O2/c1-33-14-11-23(31-19-24(32(37)38)13-17-36(31)21-22-5-6-22)18-26(33)7-8-27-29-10-9-28(25-4-3-16-35-20-25)34(29,2)15-12-30(27)33/h3-4,7,9,16,20,22-24,27,29-31H,5-6,8,10-15,17-19,21H2,1-2H3,(H,37,38)/t23-,24?,27-,29-,30-,31?,33-,34+/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid?
1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid has a molecular weight of 514.75 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[(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]piperidine-4-carboxylic acid is sourced from PubChem (CID 174790214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).