N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide

C28H40N4O6 — CID 75550119

IUPACN-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)N(Cc2ccc(C(=O)N3CCCC3)cc2)C(=O)C2CC(OC)C(OC)CC21
InChIInChI=1S/C28H40N4O6/c1-5-18(2)29-25(33)17-31-22-15-24(38-4)23(37-3)14-21(22)27(35)32(28(31)36)16-19-8-10-20(11-9-19)26(34)30-12-6-7-13-30/h8-11,18,21-24H,5-7,12-17H2,1-4H3,(H,29,33)
InChIKeyPDUWFRQWDYBJAB-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.41
Rot. Bonds9

About N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide

N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide (PubChem CID 75550119) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
PubChem CID75550119
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC NameN-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)N(Cc2ccc(C(=O)N3CCCC3)cc2)C(=O)C2CC(OC)C(OC)CC21
InChIInChI=1S/C28H40N4O6/c1-5-18(2)29-25(33)17-31-22-15-24(38-4)23(37-3)14-21(22)27(35)32(28(31)36)16-19-8-10-20(11-9-19)26(34)30-12-6-7-13-30/h8-11,18,21-24H,5-7,12-17H2,1-4H3,(H,29,33)
InChIKeyPDUWFRQWDYBJAB-UHFFFAOYSA-N
XLogP2.41
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide with MolForge

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Related Compounds

N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550020
1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550310
1-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550277
6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550157
4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 75550336
4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 75550118
4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 75550047
N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide
CID 95050240
N-[(2R)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide
CID 95050239
1-benzyl-5-phenyl-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 55733051
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
N-butan-2-yl-2-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 55564403

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide (CID 75550119) is N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide is CCC(C)NC(=O)CN1C(=O)N(Cc2ccc(C(=O)N3CCCC3)cc2)C(=O)C2CC(OC)C(OC)CC21.
What is the InChIKey of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
The InChIKey is PDUWFRQWDYBJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-5-18(2)29-25(33)17-31-22-15-24(38-4)23(37-3)14-21(22)27(35)32(28(31)36)16-19-8-10-20(11-9-19)26(34)30-12-6-7-13-30/h8-11,18,21-24H,5-7,12-17H2,1-4H3,(H,29,33).
What are the key properties of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide has a molecular weight of 528.65 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide is sourced from PubChem (CID 75550119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).