N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide

C35H39N7O4 — CID 167416895

IUPACN-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnc(C)o5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H39N7O4/c1-18(38-34(43)31-16-37-19(2)46-31)21-7-8-22-13-29(41(28(22)12-21)17-20-5-6-20)33-39-26-11-23(14-30(45-4)32(26)40(33)3)35(44)42-24-9-10-27(42)25(36)15-24/h7-8,11-14,16,18,20,24-25,27H,5-6,9-10,15,17,36H2,1-4H3,(H,38,43)/t18-,24+,25-,27-/m1/s1
InChIKeyCUIZCXOHKFWNCA-RSYUDSDASA-N
MW621.74 g/mol
LogP5.11
Rot. Bonds8

About N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide

N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 167416895) has the molecular formula C35H39N7O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide
PubChem CID167416895
Molecular FormulaC35H39N7O4
Molecular Weight621.74 g/mol
Exact Mass621.31
IUPAC NameN-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnc(C)o5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H39N7O4/c1-18(38-34(43)31-16-37-19(2)46-31)21-7-8-22-13-29(41(28(22)12-21)17-20-5-6-20)33-39-26-11-23(14-30(45-4)32(26)40(33)3)35(44)42-24-9-10-27(42)25(36)15-24/h7-8,11-14,16,18,20,24-25,27H,5-6,9-10,15,17,36H2,1-4H3,(H,38,43)/t18-,24+,25-,27-/m1/s1
InChIKeyCUIZCXOHKFWNCA-RSYUDSDASA-N
XLogP5.11
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide (CID 167416895) is N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnc(C)o5)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is CUIZCXOHKFWNCA-RSYUDSDASA-N. The full InChI is InChI=1S/C35H39N7O4/c1-18(38-34(43)31-16-37-19(2)46-31)21-7-8-22-13-29(41(28(22)12-21)17-20-5-6-20)33-39-26-11-23(14-30(45-4)32(26)40(33)3)35(44)42-24-9-10-27(42)25(36)15-24/h7-8,11-14,16,18,20,24-25,27H,5-6,9-10,15,17,36H2,1-4H3,(H,38,43)/t18-,24+,25-,27-/m1/s1.
What are the key properties of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide?
N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 621.74 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 167416895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).