11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C31H33N7O2 — CID 46843837

IUPAC11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)c1ccccc1C(=O)N2C
InChIInChI=1S/C31H33N7O2/c1-35-15-17-37(18-16-35)23-13-14-25(28(19-23)40-3)33-31-32-20-27-29(34-31)38(21-22-9-5-4-6-10-22)26-12-8-7-11-24(26)30(39)36(27)2/h4-14,19-20H,15-18,21H2,1-3H3,(H,32,33,34)
InChIKeyJVSJTGAAAMSIAW-UHFFFAOYSA-N
MW535.65 g/mol
LogP4.91
Rot. Bonds6

About 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843837) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843837
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)c1ccccc1C(=O)N2C
InChIInChI=1S/C31H33N7O2/c1-35-15-17-37(18-16-35)23-13-14-25(28(19-23)40-3)33-31-32-20-27-29(34-31)38(21-22-9-5-4-6-10-22)26-12-8-7-11-24(26)30(39)36(27)2/h4-14,19-20H,15-18,21H2,1-3H3,(H,32,33,34)
InChIKeyJVSJTGAAAMSIAW-UHFFFAOYSA-N
XLogP4.91
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843837) is 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)c1ccccc1C(=O)N2C.
What is the InChIKey of 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is JVSJTGAAAMSIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-35-15-17-37(18-16-35)23-13-14-25(28(19-23)40-3)33-31-32-20-27-29(34-31)38(21-22-9-5-4-6-10-22)26-12-8-7-11-24(26)30(39)36(27)2/h4-14,19-20H,15-18,21H2,1-3H3,(H,32,33,34).
What are the key properties of 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 535.65 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).