(18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol

C29H37N3O — CID 126694547

IUPAC(18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
SMILESCc1ccnc(NC2CCC34CC(C)C2C32CCN(CC3CC3)C4Cc3ccc(O)cc32)c1
InChIInChI=1S/C29H37N3O/c1-18-8-11-30-26(13-18)31-24-7-9-28-16-19(2)27(24)29(28)10-12-32(17-20-3-4-20)25(28)14-21-5-6-22(33)15-23(21)29/h5-6,8,11,13,15,19-20,24-25,27,33H,3-4,7,9-10,12,14,16-17H2,1-2H3,(H,30,31)
InChIKeyIIRKMOZUQPYDBO-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.29
Rot. Bonds4

About (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol

(18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol (PubChem CID 126694547) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
PubChem CID126694547
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name(18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
SMILESCc1ccnc(NC2CCC34CC(C)C2C32CCN(CC3CC3)C4Cc3ccc(O)cc32)c1
InChIInChI=1S/C29H37N3O/c1-18-8-11-30-26(13-18)31-24-7-9-28-16-19(2)27(24)29(28)10-12-32(17-20-3-4-20)25(28)14-21-5-6-22(33)15-23(21)29/h5-6,8,11,13,15,19-20,24-25,27,33H,3-4,7,9-10,12,14,16-17H2,1-2H3,(H,30,31)
InChIKeyIIRKMOZUQPYDBO-UHFFFAOYSA-N
XLogP5.29
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

(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,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
N-[(18S)-17-(cyclopropylmethyl)-4-hydroxy-18-methyl-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-1-hydroxy-N-methylpyridin-1-ium-3-carboxamide
CID 170255034
(3S)-20-(cyclopropylmethyl)-5-(5-methoxypyrimidin-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 89435193
(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 162563247
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
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
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-(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
2,2,2-trichloroethyl (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-triene-5-carboxylate
CID 151267404
[(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]-(1-oxidopyridin-1-ium-2-yl)methanone;hydrochloride
CID 169430252
[(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-hydroxy-1,2-dihydropyridin-5-yl)methanone
CID 166814272

Frequently Asked Questions

What is the IUPAC name of (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol (CID 126694547) is (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol is Cc1ccnc(NC2CCC34CC(C)C2C32CCN(CC3CC3)C4Cc3ccc(O)cc32)c1.
What is the InChIKey of (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The InChIKey is IIRKMOZUQPYDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-18-8-11-30-26(13-18)31-24-7-9-28-16-19(2)27(24)29(28)10-12-32(17-20-3-4-20)25(28)14-21-5-6-22(33)15-23(21)29/h5-6,8,11,13,15,19-20,24-25,27,33H,3-4,7,9-10,12,14,16-17H2,1-2H3,(H,30,31).
What are the key properties of (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
(18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol has a molecular weight of 443.64 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 126694547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).