(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate

C27H34N2O2 — CID 77405289

IUPAC(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate
SMILESCCNC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(c5cccnc5)C4(C)CCC32)C1
InChIInChI=1S/C27H34N2O2/c1-4-29-25(30)31-20-11-13-26(2)19(16-20)7-8-21-23-10-9-22(18-6-5-15-28-17-18)27(23,3)14-12-24(21)26/h5-7,9-10,15,17,20-21,24H,4,8,11-14,16H2,1-3H3,(H,29,30)
InChIKeyAIGIGJKVUXCPOQ-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.07
Rot. Bonds3

About (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate

(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate (PubChem CID 77405289) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate.

Molecular Properties

Compound Name(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate
PubChem CID77405289
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate
SMILESCCNC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(c5cccnc5)C4(C)CCC32)C1
InChIInChI=1S/C27H34N2O2/c1-4-29-25(30)31-20-11-13-26(2)19(16-20)7-8-21-23-10-9-22(18-6-5-15-28-17-18)27(23,3)14-12-24(21)26/h5-7,9-10,15,17,20-21,24H,4,8,11-14,16H2,1-3H3,(H,29,30)
InChIKeyAIGIGJKVUXCPOQ-UHFFFAOYSA-N
XLogP6.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate?
The IUPAC name of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate (CID 77405289) is (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate.
What is the SMILES notation for (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate?
The canonical SMILES for (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate is CCNC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(c5cccnc5)C4(C)CCC32)C1.
What is the InChIKey of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate?
The InChIKey is AIGIGJKVUXCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-4-29-25(30)31-20-11-13-26(2)19(16-20)7-8-21-23-10-9-22(18-6-5-15-28-17-18)27(23,3)14-12-24(21)26/h5-7,9-10,15,17,20-21,24H,4,8,11-14,16H2,1-3H3,(H,29,30).
What are the key properties of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate?
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate has a molecular weight of 418.58 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate is sourced from PubChem (CID 77405289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).