4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide

C28H30ClN3O2 — CID 154999181

IUPAC4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide
SMILESC[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCCC(=O)Nc1ccc(C#N)cn1)CC2=O
InChIInChI=1S/C28H30ClN3O2/c1-28-12-11-22-21-9-7-20(29)13-18(21)6-8-23(22)27(28)19(14-24(28)33)3-2-4-26(34)32-25-10-5-17(15-30)16-31-25/h5,7,9-10,13,16,19,22-23,27H,2-4,6,8,11-12,14H2,1H3,(H,31,32,34)/t19?,22?,23?,27?,28-/m1/s1
InChIKeyQUGUKSRJUNMDIV-VUNBVCEBSA-N
MW476.02 g/mol
LogP6.07
Rot. Bonds5

About 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide

4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide (PubChem CID 154999181) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide.

Molecular Properties

Compound Name4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide
PubChem CID154999181
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide
SMILESC[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCCC(=O)Nc1ccc(C#N)cn1)CC2=O
InChIInChI=1S/C28H30ClN3O2/c1-28-12-11-22-21-9-7-20(29)13-18(21)6-8-23(22)27(28)19(14-24(28)33)3-2-4-26(34)32-25-10-5-17(15-30)16-31-25/h5,7,9-10,13,16,19,22-23,27H,2-4,6,8,11-12,14H2,1H3,(H,31,32,34)/t19?,22?,23?,27?,28-/m1/s1
InChIKeyQUGUKSRJUNMDIV-VUNBVCEBSA-N
XLogP6.07
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide?
The IUPAC name of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide (CID 154999181) is 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide.
What is the SMILES notation for 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide?
The canonical SMILES for 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide is C[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCCC(=O)Nc1ccc(C#N)cn1)CC2=O.
What is the InChIKey of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide?
The InChIKey is QUGUKSRJUNMDIV-VUNBVCEBSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-28-12-11-22-21-9-7-20(29)13-18(21)6-8-23(22)27(28)19(14-24(28)33)3-2-4-26(34)32-25-10-5-17(15-30)16-31-25/h5,7,9-10,13,16,19,22-23,27H,2-4,6,8,11-12,14H2,1H3,(H,31,32,34)/t19?,22?,23?,27?,28-/m1/s1.
What are the key properties of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide?
4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide has a molecular weight of 476.02 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide is sourced from PubChem (CID 154999181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).