N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide

C32H32N4O2 — CID 123786779

IUPACN-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide
SMILESCN1C2CCC23C(Oc2ccc(-c4n[nH]c5ccc(C(=O)NC(c6ccccc6)C6CC6)cc45)cc2)CC13
InChIInChI=1S/C32H32N4O2/c1-36-26-15-16-32(26)27(36)18-28(32)38-23-12-9-21(10-13-23)30-24-17-22(11-14-25(24)34-35-30)31(37)33-29(20-7-8-20)19-5-3-2-4-6-19/h2-6,9-14,17,20,26-29H,7-8,15-16,18H2,1H3,(H,33,37)(H,34,35)
InChIKeyBHMMTOHCGLUCBY-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.72
Rot. Bonds7

About N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide

N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide (PubChem CID 123786779) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide
PubChem CID123786779
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC NameN-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide
SMILESCN1C2CCC23C(Oc2ccc(-c4n[nH]c5ccc(C(=O)NC(c6ccccc6)C6CC6)cc45)cc2)CC13
InChIInChI=1S/C32H32N4O2/c1-36-26-15-16-32(26)27(36)18-28(32)38-23-12-9-21(10-13-23)30-24-17-22(11-14-25(24)34-35-30)31(37)33-29(20-7-8-20)19-5-3-2-4-6-19/h2-6,9-14,17,20,26-29H,7-8,15-16,18H2,1H3,(H,33,37)(H,34,35)
InChIKeyBHMMTOHCGLUCBY-UHFFFAOYSA-N
XLogP5.72
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide (CID 123786779) is N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide is CN1C2CCC23C(Oc2ccc(-c4n[nH]c5ccc(C(=O)NC(c6ccccc6)C6CC6)cc45)cc2)CC13.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide?
The InChIKey is BHMMTOHCGLUCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-36-26-15-16-32(26)27(36)18-28(32)38-23-12-9-21(10-13-23)30-24-17-22(11-14-25(24)34-35-30)31(37)33-29(20-7-8-20)19-5-3-2-4-6-19/h2-6,9-14,17,20,26-29H,7-8,15-16,18H2,1H3,(H,33,37)(H,34,35).
What are the key properties of N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide?
N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 123786779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).