(1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide

C33H38N6O3 — CID 167212975

IUPAC(1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@]3(C)CC[C@H]3N2C(=O)Cn2nc(C(C)O)c3cc(-c4cnc(C)nc4)cc(C)c32)cc1
InChIInChI=1S/C33H38N6O3/c1-19-6-8-23(9-7-19)15-36-32(42)27-14-33(5)11-10-28(33)39(27)29(41)18-38-31-20(2)12-24(25-16-34-22(4)35-17-25)13-26(31)30(37-38)21(3)40/h6-9,12-13,16-17,21,27-28,40H,10-11,14-15,18H2,1-5H3,(H,36,42)/t21?,27-,28+,33+/m0/s1
InChIKeyAQIDISOIXRGMCC-VPNGXYMUSA-N
MW566.71 g/mol
LogP4.56
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide

(1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 167212975) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID167212975
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name(1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@]3(C)CC[C@H]3N2C(=O)Cn2nc(C(C)O)c3cc(-c4cnc(C)nc4)cc(C)c32)cc1
InChIInChI=1S/C33H38N6O3/c1-19-6-8-23(9-7-19)15-36-32(42)27-14-33(5)11-10-28(33)39(27)29(41)18-38-31-20(2)12-24(25-16-34-22(4)35-17-25)13-26(31)30(37-38)21(3)40/h6-9,12-13,16-17,21,27-28,40H,10-11,14-15,18H2,1-5H3,(H,36,42)/t21?,27-,28+,33+/m0/s1
InChIKeyAQIDISOIXRGMCC-VPNGXYMUSA-N
XLogP4.56
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide (CID 167212975) is (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide is Cc1ccc(CNC(=O)[C@@H]2C[C@@]3(C)CC[C@H]3N2C(=O)Cn2nc(C(C)O)c3cc(-c4cnc(C)nc4)cc(C)c32)cc1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is AQIDISOIXRGMCC-VPNGXYMUSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-19-6-8-23(9-7-19)15-36-32(42)27-14-33(5)11-10-28(33)39(27)29(41)18-38-31-20(2)12-24(25-16-34-22(4)35-17-25)13-26(31)30(37-38)21(3)40/h6-9,12-13,16-17,21,27-28,40H,10-11,14-15,18H2,1-5H3,(H,36,42)/t21?,27-,28+,33+/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 167212975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).