N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide

C23H27N5O2 — CID 46239980

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide
SMILESCN(C(=O)c1nn(CC2CC2)c2cc(-c3ncco3)ccc12)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H27N5O2/c1-26(20-14-27-9-6-16(20)7-10-27)23(29)21-18-5-4-17(22-24-8-11-30-22)12-19(18)28(25-21)13-15-2-3-15/h4-5,8,11-12,15-16,20H,2-3,6-7,9-10,13-14H2,1H3/t20-/m1/s1
InChIKeyCJWBTVCJSPKVDZ-HXUWFJFHSA-N
MW405.50 g/mol
LogP3.27
Rot. Bonds5

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide (PubChem CID 46239980) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide
PubChem CID46239980
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide
SMILESCN(C(=O)c1nn(CC2CC2)c2cc(-c3ncco3)ccc12)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H27N5O2/c1-26(20-14-27-9-6-16(20)7-10-27)23(29)21-18-5-4-17(22-24-8-11-30-22)12-19(18)28(25-21)13-15-2-3-15/h4-5,8,11-12,15-16,20H,2-3,6-7,9-10,13-14H2,1H3/t20-/m1/s1
InChIKeyCJWBTVCJSPKVDZ-HXUWFJFHSA-N
XLogP3.27
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide (CID 46239980) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide is CN(C(=O)c1nn(CC2CC2)c2cc(-c3ncco3)ccc12)[C@@H]1CN2CCC1CC2.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide?
The InChIKey is CJWBTVCJSPKVDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-26(20-14-27-9-6-16(20)7-10-27)23(29)21-18-5-4-17(22-24-8-11-30-22)12-19(18)28(25-21)13-15-2-3-15/h4-5,8,11-12,15-16,20H,2-3,6-7,9-10,13-14H2,1H3/t20-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(cyclopropylmethyl)-N-methyl-6-(1,3-oxazol-2-yl)indazole-3-carboxamide is sourced from PubChem (CID 46239980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).