(6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

C29H32N4O4 — CID 137255456

IUPAC(6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESO=C1COc2ccccc2C/C=C/C[C@@H]2[C@@H](CCCN2C(=O)CCCc2nc3ccccc3c(=O)[nH]2)N1
InChIInChI=1S/C29H32N4O4/c34-27-19-37-25-15-6-2-10-20(25)9-1-5-14-24-23(31-27)13-8-18-33(24)28(35)17-7-16-26-30-22-12-4-3-11-21(22)29(36)32-26/h1-6,10-12,15,23-24H,7-9,13-14,16-19H2,(H,31,34)(H,30,32,36)/b5-1+/t23-,24-/m1/s1
InChIKeyYWZHIVISNFYOJC-BVPCMIQWSA-N
MW500.60 g/mol
LogP3.30
Rot. Bonds4

About (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

(6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (PubChem CID 137255456) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.

Molecular Properties

Compound Name(6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
PubChem CID137255456
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESO=C1COc2ccccc2C/C=C/C[C@@H]2[C@@H](CCCN2C(=O)CCCc2nc3ccccc3c(=O)[nH]2)N1
InChIInChI=1S/C29H32N4O4/c34-27-19-37-25-15-6-2-10-20(25)9-1-5-14-24-23(31-27)13-8-18-33(24)28(35)17-7-16-26-30-22-12-4-3-11-21(22)29(36)32-26/h1-6,10-12,15,23-24H,7-9,13-14,16-19H2,(H,31,34)(H,30,32,36)/b5-1+/t23-,24-/m1/s1
InChIKeyYWZHIVISNFYOJC-BVPCMIQWSA-N
XLogP3.30
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one with MolForge

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Related Compounds

2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 137168934
2-[4-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135639757
1-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-N-phenylpiperidine-3-carboxamide
CID 137316079
2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398210
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
2-[3-oxo-3-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]propyl]-3H-quinazolin-4-one
CID 135910568
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137058806

Frequently Asked Questions

What is the IUPAC name of (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The IUPAC name of (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (CID 137255456) is (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.
What is the SMILES notation for (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The canonical SMILES for (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is O=C1COc2ccccc2C/C=C/C[C@@H]2[C@@H](CCCN2C(=O)CCCc2nc3ccccc3c(=O)[nH]2)N1.
What is the InChIKey of (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The InChIKey is YWZHIVISNFYOJC-BVPCMIQWSA-N. The full InChI is InChI=1S/C29H32N4O4/c34-27-19-37-25-15-6-2-10-20(25)9-1-5-14-24-23(31-27)13-8-18-33(24)28(35)17-7-16-26-30-22-12-4-3-11-21(22)29(36)32-26/h1-6,10-12,15,23-24H,7-9,13-14,16-19H2,(H,31,34)(H,30,32,36)/b5-1+/t23-,24-/m1/s1.
What are the key properties of (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
(6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one has a molecular weight of 500.60 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is sourced from PubChem (CID 137255456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).