N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

About N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (PubChem CID 46370015) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

Molecular Properties

Compound Name	N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
PubChem CID	46370015
Molecular Formula	C31H36N4O7S
Molecular Weight	608.72 g/mol
Exact Mass	608.23
IUPAC Name	N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
SMILES	O=C(CCCCCn1c(SCC(=O)NC2CCCCC2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2
InChI	InChI=1S/C31H36N4O7S/c36-28(32-16-20-10-11-24-25(13-20)40-18-39-24)9-5-2-6-12-35-30(38)22-14-26-27(42-19-41-26)15-23(22)34-31(35)43-17-29(37)33-21-7-3-1-4-8-21/h10-11,13-15,21H,1-9,12,16-19H2,(H,32,36)(H,33,37)
InChIKey	BZTVMMOISDJTSE-UHFFFAOYSA-N
XLogP	4.27
TPSA	130.01 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (CID 46370015) is N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is O=C(CCCCCn1c(SCC(=O)NC2CCCCC2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The InChIKey is BZTVMMOISDJTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7S/c36-28(32-16-20-10-11-24-25(13-20)40-18-39-24)9-5-2-6-12-35-30(38)22-14-26-27(42-19-41-26)15-23(22)34-31(35)43-17-29(37)33-21-7-3-1-4-8-21/h10-11,13-15,21H,1-9,12,16-19H2,(H,32,36)(H,33,37).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide has a molecular weight of 608.72 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is sourced from PubChem (CID 46370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).