11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C28H33N5O2 — CID 166046517

IUPAC11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCCOCCc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C28H33N5O2/c1-3-17-35-18-16-20-12-14-21(15-13-20)30-28-29-19-25-26(31-28)33(22-8-4-5-9-22)24-11-7-6-10-23(24)27(34)32(25)2/h6-7,10-15,19,22H,3-5,8-9,16-18H2,1-2H3,(H,29,30,31)
InChIKeyZXEQECBCCXCCTF-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.86
Rot. Bonds8

About 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 166046517) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID166046517
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCCOCCc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C28H33N5O2/c1-3-17-35-18-16-20-12-14-21(15-13-20)30-28-29-19-25-26(31-28)33(22-8-4-5-9-22)24-11-7-6-10-23(24)27(34)32(25)2/h6-7,10-15,19,22H,3-5,8-9,16-18H2,1-2H3,(H,29,30,31)
InChIKeyZXEQECBCCXCCTF-UHFFFAOYSA-N
XLogP5.86
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 166046517) is 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CCCOCCc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1.
What is the InChIKey of 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is ZXEQECBCCXCCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-3-17-35-18-16-20-12-14-21(15-13-20)30-28-29-19-25-26(31-28)33(22-8-4-5-9-22)24-11-7-6-10-23(24)27(34)32(25)2/h6-7,10-15,19,22H,3-5,8-9,16-18H2,1-2H3,(H,29,30,31).
What are the key properties of 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 471.61 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 166046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).