1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile

C33H47N5O2 — CID 146659945

IUPAC1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile
SMILESCCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@H]3C4CC[C@H]([C@@H](C)Nc5ccc(-n6ccc(C#N)n6)cn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C33H47N5O2/c1-5-40-21-33(39)16-15-31(3)23(18-33)6-8-26-28-10-9-27(32(28,4)14-12-29(26)31)22(2)36-30-11-7-25(20-35-30)38-17-13-24(19-34)37-38/h7,11,13,17,20,22-23,26-29,39H,5-6,8-10,12,14-16,18,21H2,1-4H3,(H,35,36)/t22-,23-,26+,27-,28?,29+,31+,32-,33-/m1/s1
InChIKeyNBAMEKDYEGYZQV-UPRGVPERSA-N
MW545.77 g/mol
LogP6.37
Rot. Bonds7

About 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile

1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile (PubChem CID 146659945) has the molecular formula C33H47N5O2 and a molecular weight of 545.77 g/mol. Its IUPAC name is 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile
PubChem CID146659945
Molecular FormulaC33H47N5O2
Molecular Weight545.77 g/mol
Exact Mass545.37
IUPAC Name1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile
SMILESCCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@H]3C4CC[C@H]([C@@H](C)Nc5ccc(-n6ccc(C#N)n6)cn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C33H47N5O2/c1-5-40-21-33(39)16-15-31(3)23(18-33)6-8-26-28-10-9-27(32(28,4)14-12-29(26)31)22(2)36-30-11-7-25(20-35-30)38-17-13-24(19-34)37-38/h7,11,13,17,20,22-23,26-29,39H,5-6,8-10,12,14-16,18,21H2,1-4H3,(H,35,36)/t22-,23-,26+,27-,28?,29+,31+,32-,33-/m1/s1
InChIKeyNBAMEKDYEGYZQV-UPRGVPERSA-N
XLogP6.37
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile (CID 146659945) is 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile is CCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@H]3C4CC[C@H]([C@@H](C)Nc5ccc(-n6ccc(C#N)n6)cn5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile?
The InChIKey is NBAMEKDYEGYZQV-UPRGVPERSA-N. The full InChI is InChI=1S/C33H47N5O2/c1-5-40-21-33(39)16-15-31(3)23(18-33)6-8-26-28-10-9-27(32(28,4)14-12-29(26)31)22(2)36-30-11-7-25(20-35-30)38-17-13-24(19-34)37-38/h7,11,13,17,20,22-23,26-29,39H,5-6,8-10,12,14-16,18,21H2,1-4H3,(H,35,36)/t22-,23-,26+,27-,28?,29+,31+,32-,33-/m1/s1.
What are the key properties of 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile?
1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile has a molecular weight of 545.77 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 146659945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).