N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide

C31H41N7O5 — CID 70875788

IUPACN-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILESCCN(CCN(C)C(C)C)C(=O)C(Cc1ccc2[nH]c(=O)oc2c1)NC(=O)N1CCC2(CC1)NC(=O)Nc1ccccc12
InChIInChI=1S/C31H41N7O5/c1-5-37(17-16-36(4)20(2)3)27(39)25(18-21-10-11-24-26(19-21)43-30(42)34-24)33-29(41)38-14-12-31(13-15-38)22-8-6-7-9-23(22)32-28(40)35-31/h6-11,19-20,25H,5,12-18H2,1-4H3,(H,33,41)(H,34,42)(H2,32,35,40)
InChIKeyVOGIMMHTOIAFOL-UHFFFAOYSA-N
MW591.71 g/mol
LogP3.06
Rot. Bonds9

About N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide

N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide (PubChem CID 70875788) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
PubChem CID70875788
Molecular FormulaC31H41N7O5
Molecular Weight591.71 g/mol
Exact Mass591.32
IUPAC NameN-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILESCCN(CCN(C)C(C)C)C(=O)C(Cc1ccc2[nH]c(=O)oc2c1)NC(=O)N1CCC2(CC1)NC(=O)Nc1ccccc12
InChIInChI=1S/C31H41N7O5/c1-5-37(17-16-36(4)20(2)3)27(39)25(18-21-10-11-24-26(19-21)43-30(42)34-24)33-29(41)38-14-12-31(13-15-38)22-8-6-7-9-23(22)32-28(40)35-31/h6-11,19-20,25H,5,12-18H2,1-4H3,(H,33,41)(H,34,42)(H2,32,35,40)
InChIKeyVOGIMMHTOIAFOL-UHFFFAOYSA-N
XLogP3.06
TPSA143.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide (CID 70875788) is N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide is CCN(CCN(C)C(C)C)C(=O)C(Cc1ccc2[nH]c(=O)oc2c1)NC(=O)N1CCC2(CC1)NC(=O)Nc1ccccc12.
What is the InChIKey of N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
The InChIKey is VOGIMMHTOIAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-5-37(17-16-36(4)20(2)3)27(39)25(18-21-10-11-24-26(19-21)43-30(42)34-24)33-29(41)38-14-12-31(13-15-38)22-8-6-7-9-23(22)32-28(40)35-31/h6-11,19-20,25H,5,12-18H2,1-4H3,(H,33,41)(H,34,42)(H2,32,35,40).
What are the key properties of N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 70875788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).