7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C26H28N6O4 — CID 87280969

IUPAC7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(Oc4ccc(N=O)c(C)c4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C26H28N6O4/c1-17-13-21(4-5-22(17)30-34)36-25-15-24(27-16-28-25)31-10-8-19(9-11-31)32-12-7-18-14-20(35-2)3-6-23(18)29-26(32)33/h3-6,13-16,19H,7-12H2,1-2H3,(H,29,33)
InChIKeyQDWZGCYQWWLJOQ-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.04
Rot. Bonds6

About 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 87280969) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID87280969
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(Oc4ccc(N=O)c(C)c4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C26H28N6O4/c1-17-13-21(4-5-22(17)30-34)36-25-15-24(27-16-28-25)31-10-8-19(9-11-31)32-12-7-18-14-20(35-2)3-6-23(18)29-26(32)33/h3-6,13-16,19H,7-12H2,1-2H3,(H,29,33)
InChIKeyQDWZGCYQWWLJOQ-UHFFFAOYSA-N
XLogP5.04
TPSA109.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 87280969) is 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(Oc4ccc(N=O)c(C)c4)ncn3)CC1)C(=O)N2.
What is the InChIKey of 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is QDWZGCYQWWLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-17-13-21(4-5-22(17)30-34)36-25-15-24(27-16-28-25)31-10-8-19(9-11-31)32-12-7-18-14-20(35-2)3-6-23(18)29-26(32)33/h3-6,13-16,19H,7-12H2,1-2H3,(H,29,33).
What are the key properties of 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 488.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 87280969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).