11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

C27H30N6O4S — CID 137396948

IUPAC11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc2N(C2CCCC2)c2ccccc21
InChIInChI=1S/C27H30N6O4S/c34-20-13-15-32(16-14-20)38(36,37)21-11-9-18(10-12-21)29-27-28-17-23-25(31-27)33(19-5-1-2-6-19)24-8-4-3-7-22(24)26(35)30-23/h3-4,7-12,17,19-20,34H,1-2,5-6,13-16H2,(H,30,35)(H,28,29,31)
InChIKeyMSHHXNUQMKIFGL-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.01
Rot. Bonds5

About 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 137396948) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID137396948
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc2N(C2CCCC2)c2ccccc21
InChIInChI=1S/C27H30N6O4S/c34-20-13-15-32(16-14-20)38(36,37)21-11-9-18(10-12-21)29-27-28-17-23-25(31-27)33(19-5-1-2-6-19)24-8-4-3-7-22(24)26(35)30-23/h3-4,7-12,17,19-20,34H,1-2,5-6,13-16H2,(H,30,35)(H,28,29,31)
InChIKeyMSHHXNUQMKIFGL-UHFFFAOYSA-N
XLogP4.01
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 137396948) is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is O=C1Nc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc2N(C2CCCC2)c2ccccc21.
What is the InChIKey of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is MSHHXNUQMKIFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c34-20-13-15-32(16-14-20)38(36,37)21-11-9-18(10-12-21)29-27-28-17-23-25(31-27)33(19-5-1-2-6-19)24-8-4-3-7-22(24)26(35)30-23/h3-4,7-12,17,19-20,34H,1-2,5-6,13-16H2,(H,30,35)(H,28,29,31).
What are the key properties of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 534.64 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 137396948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).