3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

C30H38N6O4 — CID 139906949

IUPAC3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c(NC(C)C)cc21
InChIInChI=1S/C30H38N6O4/c1-7-34-25-16-21(23(31-18(3)4)17-26(25)35(8-2)30(34)40)27(37)33-13-11-20(12-14-33)36-28(38)22-15-19(5)9-10-24(22)32(6)29(36)39/h9-10,15-18,20,31H,7-8,11-14H2,1-6H3
InChIKeyMJPGCMQHLJSTTR-UHFFFAOYSA-N
MW546.67 g/mol
LogP3.46
Rot. Bonds6

About 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (PubChem CID 139906949) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
PubChem CID139906949
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c(NC(C)C)cc21
InChIInChI=1S/C30H38N6O4/c1-7-34-25-16-21(23(31-18(3)4)17-26(25)35(8-2)30(34)40)27(37)33-13-11-20(12-14-33)36-28(38)22-15-19(5)9-10-24(22)32(6)29(36)39/h9-10,15-18,20,31H,7-8,11-14H2,1-6H3
InChIKeyMJPGCMQHLJSTTR-UHFFFAOYSA-N
XLogP3.46
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The IUPAC name of 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (CID 139906949) is 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The canonical SMILES for 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is CCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c(NC(C)C)cc21.
What is the InChIKey of 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The InChIKey is MJPGCMQHLJSTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-7-34-25-16-21(23(31-18(3)4)17-26(25)35(8-2)30(34)40)27(37)33-13-11-20(12-14-33)36-28(38)22-15-19(5)9-10-24(22)32(6)29(36)39/h9-10,15-18,20,31H,7-8,11-14H2,1-6H3.
What are the key properties of 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione has a molecular weight of 546.67 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 139906949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).