3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid

C27H31N5O5 — CID 138607958

About 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid

3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid (PubChem CID 138607958) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid
• PubChem CID: 138607958
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid
• SMILES: COc1ncc2c(n1)N(C)CCN(c1cccc(COc3cccc(CCCN(C)C(=O)O)c3)c1)C2=O
• InChI: InChI=1S/C27H31N5O5/c1-30-13-14-32(25(33)23-17-28-26(36-3)29-24(23)30)21-10-4-8-20(15-21)18-37-22-11-5-7-19(16-22)9-6-12-31(2)27(34)35/h4-5,7-8,10-11,15-17H,6,9,12-14,18H2,1-3H3,(H,34,35)
• InChIKey: FTHBDOYIBGMXNB-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid?

The IUPAC name of 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid (CID 138607958) is 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid.

What is the SMILES notation for 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid?

The canonical SMILES for 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid is COc1ncc2c(n1)N(C)CCN(c1cccc(COc3cccc(CCCN(C)C(=O)O)c3)c1)C2=O.

What is the InChIKey of 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid?

The InChIKey is FTHBDOYIBGMXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-30-13-14-32(25(33)23-17-28-26(36-3)29-24(23)30)21-10-4-8-20(15-21)18-37-22-11-5-7-19(16-22)9-6-12-31(2)27(34)35/h4-5,7-8,10-11,15-17H,6,9,12-14,18H2,1-3H3,(H,34,35).

What are the key properties of 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid?

3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid has a molecular weight of 505.58 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid is sourced from PubChem (CID 138607958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).