N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide

C29H34N4O3 — CID 137371379

IUPACN-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1CCCCO)c1ccccc12
InChIInChI=1S/C29H34N4O3/c1-28(2,3)31-27(36)32-18-29(19-32)23-13-6-7-14-25(23)33(26(29)35)17-24-22(12-8-9-15-34)21-11-5-4-10-20(21)16-30-24/h4-7,10-11,13-14,16,34H,8-9,12,15,17-19H2,1-3H3,(H,31,36)
InChIKeyPSXQNRCRJTZZTE-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.16
Rot. Bonds6

About N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide

N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide (PubChem CID 137371379) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
PubChem CID137371379
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1CCCCO)c1ccccc12
InChIInChI=1S/C29H34N4O3/c1-28(2,3)31-27(36)32-18-29(19-32)23-13-6-7-14-25(23)33(26(29)35)17-24-22(12-8-9-15-34)21-11-5-4-10-20(21)16-30-24/h4-7,10-11,13-14,16,34H,8-9,12,15,17-19H2,1-3H3,(H,31,36)
InChIKeyPSXQNRCRJTZZTE-UHFFFAOYSA-N
XLogP4.16
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
The IUPAC name of N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide (CID 137371379) is N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide.
What is the SMILES notation for N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
The canonical SMILES for N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide is CC(C)(C)NC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1CCCCO)c1ccccc12.
What is the InChIKey of N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
The InChIKey is PSXQNRCRJTZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-28(2,3)31-27(36)32-18-29(19-32)23-13-6-7-14-25(23)33(26(29)35)17-24-22(12-8-9-15-34)21-11-5-4-10-20(21)16-30-24/h4-7,10-11,13-14,16,34H,8-9,12,15,17-19H2,1-3H3,(H,31,36).
What are the key properties of N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide is sourced from PubChem (CID 137371379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).