(3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

C23H30N2O — CID 146803899

IUPAC(3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESOc1ccc2c(c1)C13CCN(C4CCC4)C(C2)C12CCC1NC[C@@H](C2)C13
InChIInChI=1S/C23H30N2O/c26-17-5-4-14-10-20-22-7-6-19-21(15(12-22)13-24-19)23(22,18(14)11-17)8-9-25(20)16-2-1-3-16/h4-5,11,15-16,19-21,24,26H,1-3,6-10,12-13H2/t15-,19?,20?,21?,22?,23?/m1/s1
InChIKeyRYLOVHKKIFAXBL-JIYDHVSHSA-N
MW350.51 g/mol
LogP3.20
Rot. Bonds1

About (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

(3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (PubChem CID 146803899) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.

Molecular Properties

Compound Name(3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
PubChem CID146803899
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESOc1ccc2c(c1)C13CCN(C4CCC4)C(C2)C12CCC1NC[C@@H](C2)C13
InChIInChI=1S/C23H30N2O/c26-17-5-4-14-10-20-22-7-6-19-21(15(12-22)13-24-19)23(22,18(14)11-17)8-9-25(20)16-2-1-3-16/h4-5,11,15-16,19-21,24,26H,1-3,6-10,12-13H2/t15-,19?,20?,21?,22?,23?/m1/s1
InChIKeyRYLOVHKKIFAXBL-JIYDHVSHSA-N
XLogP3.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol with MolForge

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Related Compounds

6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one
CID 166814282
(3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
CID 90392438
(1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 90673029
(3S)-20-(cyclopropylmethyl)-5-methyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 167076304
[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 138683511
1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315
(1R,2S,3S,6S,9S,10R)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 71528854
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 89435149
[(1R,2S,3S,6R,9S,10R)-20-(2-aminoethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129013675
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 90397730
5-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1H-pyrazin-2-one
CID 122550923
[(1R,2S,3S,6R,9S,10R)-20-(3-amino-2-hydroxypropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 118643267

Frequently Asked Questions

What is the IUPAC name of (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The IUPAC name of (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (CID 146803899) is (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.
What is the SMILES notation for (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The canonical SMILES for (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is Oc1ccc2c(c1)C13CCN(C4CCC4)C(C2)C12CCC1NC[C@@H](C2)C13.
What is the InChIKey of (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The InChIKey is RYLOVHKKIFAXBL-JIYDHVSHSA-N. The full InChI is InChI=1S/C23H30N2O/c26-17-5-4-14-10-20-22-7-6-19-21(15(12-22)13-24-19)23(22,18(14)11-17)8-9-25(20)16-2-1-3-16/h4-5,11,15-16,19-21,24,26H,1-3,6-10,12-13H2/t15-,19?,20?,21?,22?,23?/m1/s1.
What are the key properties of (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
(3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol has a molecular weight of 350.51 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-20-cyclobutyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is sourced from PubChem (CID 146803899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).