tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate

C30H36N4O5 — CID 139440483

About tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate

tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate (PubChem CID 139440483) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate
• PubChem CID: 139440483
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate
• SMILES: C=CC(=O)N1CC2(C1)CN(Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12
• InChI: InChI=1S/C30H36N4O5/c1-6-25(36)34-17-30(18-34)16-33(14-19-7-9-20(10-8-19)31-28(37)39-29(2,3)4)24(15-35)27-26(30)22-12-11-21(38-5)13-23(22)32-27/h6-13,24,32,35H,1,14-18H2,2-5H3,(H,31,37)
• InChIKey: UOLXOLPGVMIHSY-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 107.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate (CID 139440483) is tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate is C=CC(=O)N1CC2(C1)CN(Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12.

What is the InChIKey of tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate?

The InChIKey is UOLXOLPGVMIHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-6-25(36)34-17-30(18-34)16-33(14-19-7-9-20(10-8-19)31-28(37)39-29(2,3)4)24(15-35)27-26(30)22-12-11-21(38-5)13-23(22)32-27/h6-13,24,32,35H,1,14-18H2,2-5H3,(H,31,37).

What are the key properties of tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate?

tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate has a molecular weight of 532.64 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 139440483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).