4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide

C40H45N5O3 — CID 123144976

IUPAC4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILES[H]/N=C/c1ccc(NC(=O)N(C)C2C3Cc4ccc(O)cc4C2(C)CCN3CCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H45N5O3/c1-39-21-23-45(24-22-40(37(47)43(2)3,30-11-7-5-8-12-30)31-13-9-6-10-14-31)35(25-29-17-20-33(46)26-34(29)39)36(39)44(4)38(48)42-32-18-15-28(27-41)16-19-32/h5-20,26-27,35-36,41,46H,21-25H2,1-4H3,(H,42,48)/b41-27+
InChIKeyVFIMVPXIUKCUAX-GLNSOGGISA-N
MW643.83 g/mol
LogP6.28
Rot. Bonds9

About 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide

4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 123144976) has the molecular formula C40H45N5O3 and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
PubChem CID123144976
Molecular FormulaC40H45N5O3
Molecular Weight643.83 g/mol
Exact Mass643.35
IUPAC Name4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILES[H]/N=C/c1ccc(NC(=O)N(C)C2C3Cc4ccc(O)cc4C2(C)CCN3CCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H45N5O3/c1-39-21-23-45(24-22-40(37(47)43(2)3,30-11-7-5-8-12-30)31-13-9-6-10-14-31)35(25-29-17-20-33(46)26-34(29)39)36(39)44(4)38(48)42-32-18-15-28(27-41)16-19-32/h5-20,26-27,35-36,41,46H,21-25H2,1-4H3,(H,42,48)/b41-27+
InChIKeyVFIMVPXIUKCUAX-GLNSOGGISA-N
XLogP6.28
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide with MolForge

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Related Compounds

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
3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 123641580
3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 90148761
3-(1,3-benzoxazol-2-yl)-1-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 140778656
4-[[[(1R,13S)-10-(cyclopropylmethyl)-1,4-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylcarbamoyl]amino]benzamide
CID 90148818
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
N-[(1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 123459777
methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate
CID 54561684
13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 123418564
N-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
CID 140641117
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
acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 172863882

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The IUPAC name of 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide (CID 123144976) is 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The canonical SMILES for 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide is [H]/N=C/c1ccc(NC(=O)N(C)C2C3Cc4ccc(O)cc4C2(C)CCN3CCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The InChIKey is VFIMVPXIUKCUAX-GLNSOGGISA-N. The full InChI is InChI=1S/C40H45N5O3/c1-39-21-23-45(24-22-40(37(47)43(2)3,30-11-7-5-8-12-30)31-13-9-6-10-14-31)35(25-29-17-20-33(46)26-34(29)39)36(39)44(4)38(48)42-32-18-15-28(27-41)16-19-32/h5-20,26-27,35-36,41,46H,21-25H2,1-4H3,(H,42,48)/b41-27+.
What are the key properties of 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 643.83 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 123144976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).