(1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C20H27N3O2 — CID 7229967

IUPAC(1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ccccc1NC(=O)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C20H27N3O2/c1-13-5-2-3-8-18(13)22-20(25)23-16-6-4-7-17(23)12-15(11-16)21-19(24)14-9-10-14/h2-3,5,8,14-17H,4,6-7,9-12H2,1H3,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyVBBKLNNSYRUJNY-IRXDYDNUSA-N
MW341.45 g/mol
LogP3.44
Rot. Bonds3

About (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

(1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 7229967) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID7229967
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ccccc1NC(=O)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C20H27N3O2/c1-13-5-2-3-8-18(13)22-20(25)23-16-6-4-7-17(23)12-15(11-16)21-19(24)14-9-10-14/h2-3,5,8,14-17H,4,6-7,9-12H2,1H3,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyVBBKLNNSYRUJNY-IRXDYDNUSA-N
XLogP3.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide with MolForge

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Related Compounds

(1S,5S)-N-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403597
(1R,5R)-3-(cyclopropanecarbonylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110437
1-N-cyclohexyl-4-N-(2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146141
(1S,5R)-3-(cyclopropanecarbonylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 11902412
(1R,5R)-3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110448
(1R,5R)-N-(2-fluorophenyl)-3-[(4-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110456
(1S,5R)-N-cyclohexyl-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467268
3-benzamido-N-(2-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218255
(1S,5S)-N-(4-fluorophenyl)-3-[(2-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110480
1-N-cyclohexyl-4-N-(2,3-dimethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146152
(2R)-2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 95051482
2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015935

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 7229967) is (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is Cc1ccccc1NC(=O)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2.
What is the InChIKey of (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is VBBKLNNSYRUJNY-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-5-2-3-8-18(13)22-20(25)23-16-6-4-7-17(23)12-15(11-16)21-19(24)14-9-10-14/h2-3,5,8,14-17H,4,6-7,9-12H2,1H3,(H,21,24)(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
(1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 7229967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).