(2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid

C41H35N5O4 — CID 146566844

IUPAC(2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid
SMILESCN(C)c1ccc2[nH]c(=O)n(-c3ccc(C[C@H](NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)O)c4cccnc34)c(=O)c2c1
InChIInChI=1S/C41H35N5O4/c1-45(2)31-21-22-34-33(26-31)38(47)46(40(50)43-34)36-23-20-27(32-19-12-24-42-37(32)36)25-35(39(48)49)44-41(28-13-6-3-7-14-28,29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-24,26,35,44H,25H2,1-2H3,(H,43,50)(H,48,49)/t35-/m0/s1
InChIKeySEAACSAQAKUCKQ-DHUJRADRSA-N
MW661.76 g/mol
LogP5.87
Rot. Bonds10

About (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid

(2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid (PubChem CID 146566844) has the molecular formula C41H35N5O4 and a molecular weight of 661.76 g/mol. Its IUPAC name is (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid
PubChem CID146566844
Molecular FormulaC41H35N5O4
Molecular Weight661.76 g/mol
Exact Mass661.27
IUPAC Name(2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid
SMILESCN(C)c1ccc2[nH]c(=O)n(-c3ccc(C[C@H](NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)O)c4cccnc34)c(=O)c2c1
InChIInChI=1S/C41H35N5O4/c1-45(2)31-21-22-34-33(26-31)38(47)46(40(50)43-34)36-23-20-27(32-19-12-24-42-37(32)36)25-35(39(48)49)44-41(28-13-6-3-7-14-28,29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-24,26,35,44H,25H2,1-2H3,(H,43,50)(H,48,49)/t35-/m0/s1
InChIKeySEAACSAQAKUCKQ-DHUJRADRSA-N
XLogP5.87
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid?
The IUPAC name of (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid (CID 146566844) is (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid?
The canonical SMILES for (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid is CN(C)c1ccc2[nH]c(=O)n(-c3ccc(C[C@H](NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)O)c4cccnc34)c(=O)c2c1.
What is the InChIKey of (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid?
The InChIKey is SEAACSAQAKUCKQ-DHUJRADRSA-N. The full InChI is InChI=1S/C41H35N5O4/c1-45(2)31-21-22-34-33(26-31)38(47)46(40(50)43-34)36-23-20-27(32-19-12-24-42-37(32)36)25-35(39(48)49)44-41(28-13-6-3-7-14-28,29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-24,26,35,44H,25H2,1-2H3,(H,43,50)(H,48,49)/t35-/m0/s1.
What are the key properties of (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid?
(2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid has a molecular weight of 661.76 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 146566844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).