(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C23H31NO2 — CID 77104977

IUPAC(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCC(C)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C23H31NO2/c1-14(2)18-11-20-21-9-16-5-6-17(25)10-19(16)23(20,12-22(18)26)7-8-24(21)13-15-3-4-15/h5-6,10,14-15,18,20-21,25H,3-4,7-9,11-13H2,1-2H3/t18-,20-,21+,23+/m0/s1
InChIKeyJIYAXHKPIXIXDQ-VXPBHUBDSA-N
MW353.51 g/mol
LogP3.92
Rot. Bonds3

About (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 77104977) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID77104977
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCC(C)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C23H31NO2/c1-14(2)18-11-20-21-9-16-5-6-17(25)10-19(16)23(20,12-22(18)26)7-8-24(21)13-15-3-4-15/h5-6,10,14-15,18,20-21,25H,3-4,7-9,11-13H2,1-2H3/t18-,20-,21+,23+/m0/s1
InChIKeyJIYAXHKPIXIXDQ-VXPBHUBDSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 77104977) is (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CC(C)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.
What is the InChIKey of (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is JIYAXHKPIXIXDQ-VXPBHUBDSA-N. The full InChI is InChI=1S/C23H31NO2/c1-14(2)18-11-20-21-9-16-5-6-17(25)10-19(16)23(20,12-22(18)26)7-8-24(21)13-15-3-4-15/h5-6,10,14-15,18,20-21,25H,3-4,7-9,11-13H2,1-2H3/t18-,20-,21+,23+/m0/s1.
What are the key properties of (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 353.51 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 77104977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).