(1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

C25H35N5O4 — CID 71758865

IUPAC(1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)NC2CCCC2)C1
InChIInChI=1S/C25H35N5O4/c1-15(2)26-24(33)30-14-25(12-29(13-25)23(32)27-16-6-4-5-7-16)21-18-9-8-17(34-3)10-19(18)28-22(21)20(30)11-31/h8-10,15-16,20,28,31H,4-7,11-14H2,1-3H3,(H,26,33)(H,27,32)/t20-/m1/s1
InChIKeyUYRPQRYYFBHSEX-HXUWFJFHSA-N
MW469.59 g/mol
LogP2.85
Rot. Bonds4

About (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

(1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide (PubChem CID 71758865) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide.

Molecular Properties

Compound Name(1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
PubChem CID71758865
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name(1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)NC2CCCC2)C1
InChIInChI=1S/C25H35N5O4/c1-15(2)26-24(33)30-14-25(12-29(13-25)23(32)27-16-6-4-5-7-16)21-18-9-8-17(34-3)10-19(18)28-22(21)20(30)11-31/h8-10,15-16,20,28,31H,4-7,11-14H2,1-3H3,(H,26,33)(H,27,32)/t20-/m1/s1
InChIKeyUYRPQRYYFBHSEX-HXUWFJFHSA-N
XLogP2.85
TPSA109.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?
The IUPAC name of (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide (CID 71758865) is (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide.
What is the SMILES notation for (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?
The canonical SMILES for (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)NC2CCCC2)C1.
What is the InChIKey of (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?
The InChIKey is UYRPQRYYFBHSEX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-15(2)26-24(33)30-14-25(12-29(13-25)23(32)27-16-6-4-5-7-16)21-18-9-8-17(34-3)10-19(18)28-22(21)20(30)11-31/h8-10,15-16,20,28,31H,4-7,11-14H2,1-3H3,(H,26,33)(H,27,32)/t20-/m1/s1.
What are the key properties of (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?
(1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide has a molecular weight of 469.59 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide is sourced from PubChem (CID 71758865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).