(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H34N6O4 — CID 135318908

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2C[C@@]3(C)C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(C)c32)c1
InChIInChI=1S/C32H34N6O4/c1-18-9-22(23-15-33-20(3)34-16-23)11-25-29(19(2)39)36-37(30(18)25)17-28(40)38-26(12-32(4)13-27(32)38)31(41)35-14-21-7-6-8-24(10-21)42-5/h6-11,15-16,26-27H,12-14,17H2,1-5H3,(H,35,41)/t26-,27+,32-/m0/s1
InChIKeyVDVREQPZGQTVAT-XKVZAPNPSA-N
MW566.66 g/mol
LogP4.02
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318908) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318908
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2C[C@@]3(C)C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(C)c32)c1
InChIInChI=1S/C32H34N6O4/c1-18-9-22(23-15-33-20(3)34-16-23)11-25-29(19(2)39)36-37(30(18)25)17-28(40)38-26(12-32(4)13-27(32)38)31(41)35-14-21-7-6-8-24(10-21)42-5/h6-11,15-16,26-27H,12-14,17H2,1-5H3,(H,35,41)/t26-,27+,32-/m0/s1
InChIKeyVDVREQPZGQTVAT-XKVZAPNPSA-N
XLogP4.02
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318908) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cccc(CNC(=O)[C@@H]2C[C@@]3(C)C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(C)c32)c1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VDVREQPZGQTVAT-XKVZAPNPSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-18-9-22(23-15-33-20(3)34-16-23)11-25-29(19(2)39)36-37(30(18)25)17-28(40)38-26(12-32(4)13-27(32)38)31(41)35-14-21-7-6-8-24(10-21)42-5/h6-11,15-16,26-27H,12-14,17H2,1-5H3,(H,35,41)/t26-,27+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).