6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid

C20H23N5O4 — CID 58386616

IUPAC6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)O)ncn3)CC1)C(=O)N2
InChIInChI=1S/C20H23N5O4/c1-29-15-2-3-16-13(10-15)4-9-25(20(28)23-16)14-5-7-24(8-6-14)18-11-17(19(26)27)21-12-22-18/h2-3,10-12,14H,4-9H2,1H3,(H,23,28)(H,26,27)
InChIKeyAVAZVUQCIZMICH-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.24
Rot. Bonds4

About 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid

6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 58386616) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID58386616
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)O)ncn3)CC1)C(=O)N2
InChIInChI=1S/C20H23N5O4/c1-29-15-2-3-16-13(10-15)4-9-25(20(28)23-16)14-5-7-24(8-6-14)18-11-17(19(26)27)21-12-22-18/h2-3,10-12,14H,4-9H2,1H3,(H,23,28)(H,26,27)
InChIKeyAVAZVUQCIZMICH-UHFFFAOYSA-N
XLogP2.24
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid (CID 58386616) is 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)O)ncn3)CC1)C(=O)N2.
What is the InChIKey of 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is AVAZVUQCIZMICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-29-15-2-3-16-13(10-15)4-9-25(20(28)23-16)14-5-7-24(8-6-14)18-11-17(19(26)27)21-12-22-18/h2-3,10-12,14H,4-9H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 58386616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).