2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H30N6O2 — CID 53321648

IUPAC2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C26H30N6O2/c1-30-13-11-17(12-14-30)18-9-10-20(23(15-18)34-4)28-26-27-16-22-24(29-26)31(2)21-8-6-5-7-19(21)25(33)32(22)3/h5-10,15-17H,11-14H2,1-4H3,(H,27,28,29)
InChIKeyBFRFMGINYAWFLS-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.40
Rot. Bonds4

About 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 53321648) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID53321648
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C26H30N6O2/c1-30-13-11-17(12-14-30)18-9-10-20(23(15-18)34-4)28-26-27-16-22-24(29-26)31(2)21-8-6-5-7-19(21)25(33)32(22)3/h5-10,15-17H,11-14H2,1-4H3,(H,27,28,29)
InChIKeyBFRFMGINYAWFLS-UHFFFAOYSA-N
XLogP4.40
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 53321648) is 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is BFRFMGINYAWFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-30-13-11-17(12-14-30)18-9-10-20(23(15-18)34-4)28-26-27-16-22-24(29-26)31(2)21-8-6-5-7-19(21)25(33)32(22)3/h5-10,15-17H,11-14H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 458.57 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 53321648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).