(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C22H29ClN6O — CID 176941034

IUPAC(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESC[C@@H]1C[C@@H]2C[C@](CNCC3CC3)(C1)N2C(=O)Nc1ccc(Cl)c(-c2ncn(C)n2)c1
InChIInChI=1S/C22H29ClN6O/c1-14-7-17-10-22(9-14,12-24-11-15-3-4-15)29(17)21(30)26-16-5-6-19(23)18(8-16)20-25-13-28(2)27-20/h5-6,8,13-15,17,24H,3-4,7,9-12H2,1-2H3,(H,26,30)/t14-,17-,22+/m1/s1
InChIKeyCUXFWVXHHPDIKY-SRVWHDFXSA-N
MW428.97 g/mol
LogP3.91
Rot. Bonds6

About (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176941034) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176941034
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESC[C@@H]1C[C@@H]2C[C@](CNCC3CC3)(C1)N2C(=O)Nc1ccc(Cl)c(-c2ncn(C)n2)c1
InChIInChI=1S/C22H29ClN6O/c1-14-7-17-10-22(9-14,12-24-11-15-3-4-15)29(17)21(30)26-16-5-6-19(23)18(8-16)20-25-13-28(2)27-20/h5-6,8,13-15,17,24H,3-4,7,9-12H2,1-2H3,(H,26,30)/t14-,17-,22+/m1/s1
InChIKeyCUXFWVXHHPDIKY-SRVWHDFXSA-N
XLogP3.91
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176941034) is (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is C[C@@H]1C[C@@H]2C[C@](CNCC3CC3)(C1)N2C(=O)Nc1ccc(Cl)c(-c2ncn(C)n2)c1.
What is the InChIKey of (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is CUXFWVXHHPDIKY-SRVWHDFXSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-14-7-17-10-22(9-14,12-24-11-15-3-4-15)29(17)21(30)26-16-5-6-19(23)18(8-16)20-25-13-28(2)27-20/h5-6,8,13-15,17,24H,3-4,7,9-12H2,1-2H3,(H,26,30)/t14-,17-,22+/m1/s1.
What are the key properties of (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 428.97 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176941034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).