1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile

C27H41N3O — CID 146659829

IUPAC1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
SMILESCOC[C@H]1CCC2C3CC[C@@]4(C)C(CC[C@@H]4[C@@H](C)Cn4ccc(C#N)n4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C27H41N3O/c1-18(16-30-13-11-21(15-28)29-30)25-8-9-26-24-7-5-20-14-19(17-31-3)4-6-22(20)23(24)10-12-27(25,26)2/h11,13,18-20,22-26H,4-10,12,14,16-17H2,1-3H3/t18-,19-,20+,22?,23?,24+,25+,26?,27+/m0/s1
InChIKeyUITYRWQBODYZQN-MMQAZDTPSA-N
MW423.65 g/mol
LogP5.92
Rot. Bonds5

About 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile

1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile (PubChem CID 146659829) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
PubChem CID146659829
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
SMILESCOC[C@H]1CCC2C3CC[C@@]4(C)C(CC[C@@H]4[C@@H](C)Cn4ccc(C#N)n4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C27H41N3O/c1-18(16-30-13-11-21(15-28)29-30)25-8-9-26-24-7-5-20-14-19(17-31-3)4-6-22(20)23(24)10-12-27(25,26)2/h11,13,18-20,22-26H,4-10,12,14,16-17H2,1-3H3/t18-,19-,20+,22?,23?,24+,25+,26?,27+/m0/s1
InChIKeyUITYRWQBODYZQN-MMQAZDTPSA-N
XLogP5.92
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile with MolForge

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Related Compounds

1-[(2S)-2-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 174138178
1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile
CID 155733178
1-[2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]pyrazole-3-carbonitrile
CID 169292564
(1R)-1-[(3S,5R,8R,9R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]ethanamine
CID 174138485
2-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-1-oxo-3H-isoindole-5-carbonitrile
CID 174138073
5-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]pyridine-2-carbonitrile
CID 174138373
(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 174138157
N-(5-cyanopyrazin-2-yl)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 166909913
1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole
CID 174138295
1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane
CID 155733170
5-methyl-1-[(2R)-2-[(3S,5R,8R,10S,13S,17R)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]tetrazole
CID 174138265
1-[2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170276367

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile (CID 146659829) is 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile is COC[C@H]1CCC2C3CC[C@@]4(C)C(CC[C@@H]4[C@@H](C)Cn4ccc(C#N)n4)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile?
The InChIKey is UITYRWQBODYZQN-MMQAZDTPSA-N. The full InChI is InChI=1S/C27H41N3O/c1-18(16-30-13-11-21(15-28)29-30)25-8-9-26-24-7-5-20-14-19(17-31-3)4-6-22(20)23(24)10-12-27(25,26)2/h11,13,18-20,22-26H,4-10,12,14,16-17H2,1-3H3/t18-,19-,20+,22?,23?,24+,25+,26?,27+/m0/s1.
What are the key properties of 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile?
1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile has a molecular weight of 423.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 146659829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).