3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide

C32H35N5O3 — CID 118735386

IUPAC3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(OC4C[C@H]5CC[C@@H](C4)N5C=O)cc3)c2c1)c1ccccn1
InChIInChI=1S/C32H35N5O3/c1-20(2)15-30(29-5-3-4-14-33-29)34-32(39)22-8-13-28-27(16-22)31(36-35-28)21-6-11-25(12-7-21)40-26-17-23-9-10-24(18-26)37(23)19-38/h3-8,11-14,16,19-20,23-24,26,30H,9-10,15,17-18H2,1-2H3,(H,34,39)(H,35,36)/t23-,24+,26?,30?
InChIKeyXTULNCWAJUYUIA-DLZSBUFZSA-N
MW537.66 g/mol
LogP5.67
Rot. Bonds9

About 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide

3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide (PubChem CID 118735386) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
PubChem CID118735386
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(OC4C[C@H]5CC[C@@H](C4)N5C=O)cc3)c2c1)c1ccccn1
InChIInChI=1S/C32H35N5O3/c1-20(2)15-30(29-5-3-4-14-33-29)34-32(39)22-8-13-28-27(16-22)31(36-35-28)21-6-11-25(12-7-21)40-26-17-23-9-10-24(18-26)37(23)19-38/h3-8,11-14,16,19-20,23-24,26,30H,9-10,15,17-18H2,1-2H3,(H,34,39)(H,35,36)/t23-,24+,26?,30?
InChIKeyXTULNCWAJUYUIA-DLZSBUFZSA-N
XLogP5.67
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-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 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide (CID 118735386) is 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(OC4C[C@H]5CC[C@@H](C4)N5C=O)cc3)c2c1)c1ccccn1.
What is the InChIKey of 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
The InChIKey is XTULNCWAJUYUIA-DLZSBUFZSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-20(2)15-30(29-5-3-4-14-33-29)34-32(39)22-8-13-28-27(16-22)31(36-35-28)21-6-11-25(12-7-21)40-26-17-23-9-10-24(18-26)37(23)19-38/h3-8,11-14,16,19-20,23-24,26,30H,9-10,15,17-18H2,1-2H3,(H,34,39)(H,35,36)/t23-,24+,26?,30?.
What are the key properties of 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 118735386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).