2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid

C28H31N3O6 — CID 11884527

About 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 11884527) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 11884527
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CC4(CC(=O)O)CCCC4)C[C@H]2C(=O)N3)cc1
• InChI: InChI=1S/C28H31N3O6/c1-37-20-7-4-18(5-8-20)19-6-9-22-21(14-19)27(36)31-13-12-30(17-23(31)26(35)29-22)24(32)15-28(16-25(33)34)10-2-3-11-28/h4-9,14,23H,2-3,10-13,15-17H2,1H3,(H,29,35)(H,33,34)/t23-/m0/s1
• InChIKey: JVYRSNACJDSVAZ-QHCPKHFHSA-N
• XLogP: 3.39
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 11884527) is 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid is COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CC4(CC(=O)O)CCCC4)C[C@H]2C(=O)N3)cc1.

What is the InChIKey of 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?

The InChIKey is JVYRSNACJDSVAZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-37-20-7-4-18(5-8-20)19-6-9-22-21(14-19)27(36)31-13-12-30(17-23(31)26(35)29-22)24(32)15-28(16-25(33)34)10-2-3-11-28/h4-9,14,23H,2-3,10-13,15-17H2,1H3,(H,29,35)(H,33,34)/t23-/m0/s1.

What are the key properties of 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?

2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 505.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 11884527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).