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

C27H34N4O2 — CID 90148818

IUPAC4-[[[(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
SMILESCc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@H]1N(C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C27H34N4O2/c1-17-4-7-20-15-23-24(27(2,22(20)14-17)12-13-31(23)16-18-5-6-18)30(3)26(33)29-21-10-8-19(9-11-21)25(28)32/h4,7-11,14,18,23-24H,5-6,12-13,15-16H2,1-3H3,(H2,28,32)(H,29,33)/t23?,24-,27-/m1/s1
InChIKeyHOHLPAYJVKOXFN-XBAMXDLOSA-N
MW446.60 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 90148818) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[(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
PubChem CID90148818
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name4-[[[(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
SMILESCc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@H]1N(C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C27H34N4O2/c1-17-4-7-20-15-23-24(27(2,22(20)14-17)12-13-31(23)16-18-5-6-18)30(3)26(33)29-21-10-8-19(9-11-21)25(28)32/h4,7-11,14,18,23-24H,5-6,12-13,15-16H2,1-3H3,(H2,28,32)(H,29,33)/t23?,24-,27-/m1/s1
InChIKeyHOHLPAYJVKOXFN-XBAMXDLOSA-N
XLogP3.92
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@H]1N(C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 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?
The InChIKey is HOHLPAYJVKOXFN-XBAMXDLOSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-17-4-7-20-15-23-24(27(2,22(20)14-17)12-13-31(23)16-18-5-6-18)30(3)26(33)29-21-10-8-19(9-11-21)25(28)32/h4,7-11,14,18,23-24H,5-6,12-13,15-16H2,1-3H3,(H2,28,32)(H,29,33)/t23?,24-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.60 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90148818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).