(2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

C28H26N4O6 — CID 135488050

IUPAC(2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
SMILESCc1nc2ccc3ccc(CN(C)c4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIInChI=1S/C28H26N4O6/c1-15-29-22-8-5-17-4-3-16(11-21(17)25(22)26(35)30-15)13-31(2)19-6-7-20-18(12-19)14-32(27(20)36)23(28(37)38)9-10-24(33)34/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,33,34)(H,37,38)(H,29,30,35)/t23-/m0/s1
InChIKeyJBJJLVIRPKDBDP-QHCPKHFHSA-N
MW514.54 g/mol
LogP3.29
Rot. Bonds8

About (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

(2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (PubChem CID 135488050) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
PubChem CID135488050
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name(2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
SMILESCc1nc2ccc3ccc(CN(C)c4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIInChI=1S/C28H26N4O6/c1-15-29-22-8-5-17-4-3-16(11-21(17)25(22)26(35)30-15)13-31(2)19-6-7-20-18(12-19)14-32(27(20)36)23(28(37)38)9-10-24(33)34/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,33,34)(H,37,38)(H,29,30,35)/t23-/m0/s1
InChIKeyJBJJLVIRPKDBDP-QHCPKHFHSA-N
XLogP3.29
TPSA143.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (CID 135488050) is (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is Cc1nc2ccc3ccc(CN(C)c4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
The InChIKey is JBJJLVIRPKDBDP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-15-29-22-8-5-17-4-3-16(11-21(17)25(22)26(35)30-15)13-31(2)19-6-7-20-18(12-19)14-32(27(20)36)23(28(37)38)9-10-24(33)34/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,33,34)(H,37,38)(H,29,30,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
(2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid has a molecular weight of 514.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is sourced from PubChem (CID 135488050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).