3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C20H27N3O3 — CID 24793459

IUPAC3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCOc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1
InChIInChI=1S/C20H27N3O3/c1-26-18-7-2-4-14(12-18)22-20(25)23-16-5-3-6-17(23)11-15(10-16)21-19(24)13-8-9-13/h2,4,7,12-13,15-17H,3,5-6,8-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyXKROKIJKGTYIKS-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.14
Rot. Bonds4

About 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 24793459) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID24793459
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCOc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1
InChIInChI=1S/C20H27N3O3/c1-26-18-7-2-4-14(12-18)22-20(25)23-16-5-3-6-17(23)11-15(10-16)21-19(24)13-8-9-13/h2,4,7,12-13,15-17H,3,5-6,8-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyXKROKIJKGTYIKS-UHFFFAOYSA-N
XLogP3.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 24793459) is 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is COc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1.
What is the InChIKey of 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is XKROKIJKGTYIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-26-18-7-2-4-14(12-18)22-20(25)23-16-5-3-6-17(23)11-15(10-16)21-19(24)13-8-9-13/h2,4,7,12-13,15-17H,3,5-6,8-11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 24793459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).