N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide

C32H37N3O2 — CID 126694617

IUPACN-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
SMILESO=C(NC1CCC23CCC1C21CCN(CCC2=CC=CNC2)C3Cc2ccc(O)cc21)c1ccccc1
InChIInChI=1S/C32H37N3O2/c36-25-9-8-24-19-29-31-13-10-26(28(11-14-31)34-30(37)23-6-2-1-3-7-23)32(31,27(24)20-25)15-18-35(29)17-12-22-5-4-16-33-21-22/h1-9,16,20,26,28-29,33,36H,10-15,17-19,21H2,(H,34,37)
InChIKeySQDDSJDFPVQCQN-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.68
Rot. Bonds5

About N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide

N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide (PubChem CID 126694617) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide.

Molecular Properties

Compound NameN-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
PubChem CID126694617
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC NameN-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
SMILESO=C(NC1CCC23CCC1C21CCN(CCC2=CC=CNC2)C3Cc2ccc(O)cc21)c1ccccc1
InChIInChI=1S/C32H37N3O2/c36-25-9-8-24-19-29-31-13-10-26(28(11-14-31)34-30(37)23-6-2-1-3-7-23)32(31,27(24)20-25)15-18-35(29)17-12-22-5-4-16-33-21-22/h1-9,16,20,26,28-29,33,36H,10-15,17-19,21H2,(H,34,37)
InChIKeySQDDSJDFPVQCQN-UHFFFAOYSA-N
XLogP4.68
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide with MolForge

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Related Compounds

N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
CID 126694555
[(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
N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide
CID 102164844
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
N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
CID 53318759
N-[17-(3-aminopropyl)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2,4,6-trien-13-yl]-N-methylbenzamide
CID 135244222
[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 126694692
(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679096
[(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
(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6602236
[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-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 129034824
(3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one
CID 144564730

Frequently Asked Questions

What is the IUPAC name of N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
The IUPAC name of N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide (CID 126694617) is N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide.
What is the SMILES notation for N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
The canonical SMILES for N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide is O=C(NC1CCC23CCC1C21CCN(CCC2=CC=CNC2)C3Cc2ccc(O)cc21)c1ccccc1.
What is the InChIKey of N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
The InChIKey is SQDDSJDFPVQCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c36-25-9-8-24-19-29-31-13-10-26(28(11-14-31)34-30(37)23-6-2-1-3-7-23)32(31,27(24)20-25)15-18-35(29)17-12-22-5-4-16-33-21-22/h1-9,16,20,26,28-29,33,36H,10-15,17-19,21H2,(H,34,37).
What are the key properties of N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide has a molecular weight of 495.67 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[17-[2-(1,2-dihydropyridin-3-yl)ethyl]-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide is sourced from PubChem (CID 126694617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).