3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide

C31H37ClN6O4 — CID 130242817

About 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide

3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130242817) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
• PubChem CID: 130242817
• Molecular Formula: C31H37ClN6O4
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.26
• IUPAC Name: 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
• SMILES: C=NCCc1ccc(CC(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4CC)C2)cc1Cl
• InChI: InChI=1S/C31H37ClN6O4/c1-3-37-27-11-10-23(17-25(27)29(40)38(31(37)42)18-20-6-7-20)35-30(41)36-14-4-5-24(19-36)34-28(39)16-21-8-9-22(12-13-33-2)26(32)15-21/h8-11,15,17,20,24H,2-7,12-14,16,18-19H2,1H3,(H,34,39)(H,35,41)
• InChIKey: JSRDZMJUOMZDGE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide (CID 130242817) is 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide is C=NCCc1ccc(CC(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4CC)C2)cc1Cl.

What is the InChIKey of 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?

The InChIKey is JSRDZMJUOMZDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-3-37-27-11-10-23(17-25(27)29(40)38(31(37)42)18-20-6-7-20)35-30(41)36-14-4-5-24(19-36)34-28(39)16-21-8-9-22(12-13-33-2)26(32)15-21/h8-11,15,17,20,24H,2-7,12-14,16,18-19H2,1H3,(H,34,39)(H,35,41).

What are the key properties of 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?

3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 593.13 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130242817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).