N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide

C31H42N2O3 — CID 126694349

IUPACN-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide
SMILESCCCC(C1COC2(C)C3Cc4ccc(O)cc4C12CCN3CC(C)C)N(C)C(=O)c1ccccc1
InChIInChI=1S/C31H42N2O3/c1-6-10-27(32(5)29(35)22-11-8-7-9-12-22)26-20-36-30(4)28-17-23-13-14-24(34)18-25(23)31(26,30)15-16-33(28)19-21(2)3/h7-9,11-14,18,21,26-28,34H,6,10,15-17,19-20H2,1-5H3
InChIKeyJIABCXPGUYQOGL-UHFFFAOYSA-N
MW490.69 g/mol
LogP5.26
Rot. Bonds7

About N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide

N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide (PubChem CID 126694349) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide
PubChem CID126694349
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC NameN-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide
SMILESCCCC(C1COC2(C)C3Cc4ccc(O)cc4C12CCN3CC(C)C)N(C)C(=O)c1ccccc1
InChIInChI=1S/C31H42N2O3/c1-6-10-27(32(5)29(35)22-11-8-7-9-12-22)26-20-36-30(4)28-17-23-13-14-24(34)18-25(23)31(26,30)15-16-33(28)19-21(2)3/h7-9,11-14,18,21,26-28,34H,6,10,15-17,19-20H2,1-5H3
InChIKeyJIABCXPGUYQOGL-UHFFFAOYSA-N
XLogP5.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide with MolForge

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Related Compounds

phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate
CID 126694701
[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-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;methane
CID 159084606
[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 90384499
N-[1-amino-10-(cyclopropylmethyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylbenzamide
CID 123608473
[(1E,3Z)-2-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]ethyl-methylcarbamoyl]penta-1,3-dienyl] formate
CID 139332620
[(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
2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone
CID 90674067
(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
3-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-N,N-diethylbenzamide
CID 71510167
[(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
4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 90123095
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide (CID 126694349) is N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide is CCCC(C1COC2(C)C3Cc4ccc(O)cc4C12CCN3CC(C)C)N(C)C(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide?
The InChIKey is JIABCXPGUYQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-6-10-27(32(5)29(35)22-11-8-7-9-12-22)26-20-36-30(4)28-17-23-13-14-24(34)18-25(23)31(26,30)15-16-33(28)19-21(2)3/h7-9,11-14,18,21,26-28,34H,6,10,15-17,19-20H2,1-5H3.
What are the key properties of N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide?
N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide has a molecular weight of 490.69 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 126694349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).