(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide

C25H29N5O4 — CID 71760514

IUPAC(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)NC(C)C)C1
InChIInChI=1S/C25H29N5O4/c1-15(2)27-24(33)29-12-25(13-29)14-30(23(32)16-6-8-26-9-7-16)20(11-31)22-21(25)18-5-4-17(34-3)10-19(18)28-22/h4-10,15,20,28,31H,11-14H2,1-3H3,(H,27,33)/t20-/m1/s1
InChIKeyJMYJYXTXTAYRDE-HXUWFJFHSA-N
MW463.54 g/mol
LogP2.43
Rot. Bonds4

About (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide

(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide (PubChem CID 71760514) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide.

Molecular Properties

Compound Name(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
PubChem CID71760514
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)NC(C)C)C1
InChIInChI=1S/C25H29N5O4/c1-15(2)27-24(33)29-12-25(13-29)14-30(23(32)16-6-8-26-9-7-16)20(11-31)22-21(25)18-5-4-17(34-3)10-19(18)28-22/h4-10,15,20,28,31H,11-14H2,1-3H3,(H,27,33)/t20-/m1/s1
InChIKeyJMYJYXTXTAYRDE-HXUWFJFHSA-N
XLogP2.43
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide?
The IUPAC name of (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide (CID 71760514) is (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide.
What is the SMILES notation for (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide?
The canonical SMILES for (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)NC(C)C)C1.
What is the InChIKey of (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide?
The InChIKey is JMYJYXTXTAYRDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15(2)27-24(33)29-12-25(13-29)14-30(23(32)16-6-8-26-9-7-16)20(11-31)22-21(25)18-5-4-17(34-3)10-19(18)28-22/h4-10,15,20,28,31H,11-14H2,1-3H3,(H,27,33)/t20-/m1/s1.
What are the key properties of (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide?
(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 71760514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).