trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide

C36H35N7O5 — CID 175828739

About trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 175828739) has the molecular formula C36H35N7O5 and a molecular weight of 645.72 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 175828739
• Molecular Formula: C36H35N7O5
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.27
• IUPAC Name: trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: COc1ccc(Cn2c(=O)oc3cc(-c4cc5cc(NC(=O)[C@@H]6C[C@H]6c6cnn([C@H]7CCCCO7)c6)ncc5c(N)n4)c(C)cc32)cc1
• InChI: InChI=1S/C36H35N7O5/c1-20-11-30-31(48-36(45)42(30)18-21-6-8-24(46-2)9-7-21)15-25(20)29-12-22-13-32(38-17-28(22)34(37)40-29)41-35(44)27-14-26(27)23-16-39-43(19-23)33-5-3-4-10-47-33/h6-9,11-13,15-17,19,26-27,33H,3-5,10,14,18H2,1-2H3,(H2,37,40)(H,38,41,44)/t26-,27+,33+/m0/s1
• InChIKey: UMPLRBLSROURAH-CLTMYIMISA-N
• XLogP: 5.79
• TPSA: 152.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide (CID 175828739) is trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide is COc1ccc(Cn2c(=O)oc3cc(-c4cc5cc(NC(=O)[C@@H]6C[C@H]6c6cnn([C@H]7CCCCO7)c6)ncc5c(N)n4)c(C)cc32)cc1.

What is the InChIKey of trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is UMPLRBLSROURAH-CLTMYIMISA-N. The full InChI is InChI=1S/C36H35N7O5/c1-20-11-30-31(48-36(45)42(30)18-21-6-8-24(46-2)9-7-21)15-25(20)29-12-22-13-32(38-17-28(22)34(37)40-29)41-35(44)27-14-26(27)23-16-39-43(19-23)33-5-3-4-10-47-33/h6-9,11-13,15-17,19,26-27,33H,3-5,10,14,18H2,1-2H3,(H2,37,40)(H,38,41,44)/t26-,27+,33+/m0/s1.

What are the key properties of trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide?

trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 645.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175828739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).