2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H28N6O4S — CID 138531804

IUPAC2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC[C@H](O)C4)c3)nc1N2C
InChIInChI=1S/C25H28N6O4S/c1-16-9-10-21-20(12-16)24(33)30(3)22-14-26-25(28-23(22)29(21)2)27-17-6-4-8-19(13-17)36(34,35)31-11-5-7-18(32)15-31/h4,6,8-10,12-14,18,32H,5,7,11,15H2,1-3H3,(H,26,27,28)/t18-/m0/s1
InChIKeyAIRGSOREBMWGHZ-SFHVURJKSA-N
MW508.60 g/mol
LogP3.03
Rot. Bonds4

About 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 138531804) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID138531804
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC[C@H](O)C4)c3)nc1N2C
InChIInChI=1S/C25H28N6O4S/c1-16-9-10-21-20(12-16)24(33)30(3)22-14-26-25(28-23(22)29(21)2)27-17-6-4-8-19(13-17)36(34,35)31-11-5-7-18(32)15-31/h4,6,8-10,12-14,18,32H,5,7,11,15H2,1-3H3,(H,26,27,28)/t18-/m0/s1
InChIKeyAIRGSOREBMWGHZ-SFHVURJKSA-N
XLogP3.03
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 138531804) is 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC[C@H](O)C4)c3)nc1N2C.
What is the InChIKey of 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is AIRGSOREBMWGHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-16-9-10-21-20(12-16)24(33)30(3)22-14-26-25(28-23(22)29(21)2)27-17-6-4-8-19(13-17)36(34,35)31-11-5-7-18(32)15-31/h4,6,8-10,12-14,18,32H,5,7,11,15H2,1-3H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 508.60 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 138531804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).