[(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

C35H43N3O2 — CID 145087929

IUPAC[(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
SMILESCC12CCC(OC(=O)C3CCN(c4cccnc4)CC3)CC1=CCC1[C@@H]2CCC2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C35H43N3O2/c1-34-15-11-28(40-33(39)24-13-19-38(20-14-24)27-6-4-18-37-23-27)21-26(34)7-8-29-31-10-9-30(25-5-3-17-36-22-25)35(31,2)16-12-32(29)34/h3-7,9,17-18,22-24,28-29,31-32H,8,10-16,19-21H2,1-2H3/t28?,29?,31-,32-,34?,35?/m0/s1
InChIKeyKIVAHBUMQAVYIL-AVAFSVLTSA-N
MW537.75 g/mol
LogP7.26
Rot. Bonds4

About [(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

[(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 (PubChem CID 145087929) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145087929
Molecular FormulaC35H43N3O2
Molecular Weight537.75 g/mol
Exact Mass537.34
IUPAC Name[(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
SMILESCC12CCC(OC(=O)C3CCN(c4cccnc4)CC3)CC1=CCC1[C@@H]2CCC2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C35H43N3O2/c1-34-15-11-28(40-33(39)24-13-19-38(20-14-24)27-6-4-18-37-23-27)21-26(34)7-8-29-31-10-9-30(25-5-3-17-36-22-25)35(31,2)16-12-32(29)34/h3-7,9,17-18,22-24,28-29,31-32H,8,10-16,19-21H2,1-2H3/t28?,29?,31-,32-,34?,35?/m0/s1
InChIKeyKIVAHBUMQAVYIL-AVAFSVLTSA-N
XLogP7.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
1-O-tert-butyl 3-O-[(3S,8R,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] (3S)-pyrrolidine-1,3-dicarboxylate
CID 121368668
[(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
(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
1-chloroethyl [(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] carbonate
CID 174790052
[(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
[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
(E)-but-2-enedioic 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-yl] acetate
CID 87055578
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
[(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] 2-ethoxyethyl carbonate
CID 174790043
[(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 phosphate
CID 86293991
[(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] acetate;ethanesulfonic acid
CID 75201460

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC12CCC(OC(=O)C3CCN(c4cccnc4)CC3)CC1=CCC1[C@@H]2CCC2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is KIVAHBUMQAVYIL-AVAFSVLTSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-34-15-11-28(40-33(39)24-13-19-38(20-14-24)27-6-4-18-37-23-27)21-26(34)7-8-29-31-10-9-30(25-5-3-17-36-22-25)35(31,2)16-12-32(29)34/h3-7,9,17-18,22-24,28-29,31-32H,8,10-16,19-21H2,1-2H3/t28?,29?,31-,32-,34?,35?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 537.75 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145087929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).