1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C31H40N6O3 — CID 165115098

About 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 165115098) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 165115098
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3nccc(N5CCOC6(CCOCC6)C5)c3CN4)CC2)C1
• InChI: InChI=1S/C31H40N6O3/c1-2-29(38)37-19-24(20-37)35-11-6-22(7-12-35)23-3-4-26-27(17-23)34-30-25(18-33-26)28(5-10-32-30)36-13-16-40-31(21-36)8-14-39-15-9-31/h2-5,10,17,22,24,33H,1,6-9,11-16,18-21H2,(H,32,34)
• InChIKey: ILNBBLUFOLPYHX-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 165115098) is 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3nccc(N5CCOC6(CCOCC6)C5)c3CN4)CC2)C1.

What is the InChIKey of 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is ILNBBLUFOLPYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-2-29(38)37-19-24(20-37)35-11-6-22(7-12-35)23-3-4-26-27(17-23)34-30-25(18-33-26)28(5-10-32-30)36-13-16-40-31(21-36)8-14-39-15-9-31/h2-5,10,17,22,24,33H,1,6-9,11-16,18-21H2,(H,32,34).

What are the key properties of 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 544.70 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165115098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).