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

C33H41N7O5 — CID 11410969

IUPACN-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3ccc4[nH]c(=O)oc4c3)C(=O)N3CCN(C4CCCCC4)CC3)CC2)N1
InChIInChI=1S/C33H41N7O5/c41-29(39-18-16-38(17-19-39)23-6-2-1-3-7-23)27(20-22-10-11-26-28(21-22)45-32(44)36-26)35-31(43)40-14-12-33(13-15-40)24-8-4-5-9-25(24)34-30(42)37-33/h4-5,8-11,21,23,27H,1-3,6-7,12-20H2,(H,35,43)(H,36,44)(H2,34,37,42)/t27-/m1/s1
InChIKeyXZLUGRTUBRMDRU-HHHXNRCGSA-N
MW615.74 g/mol
LogP3.35
Rot. Bonds5

About N-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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 11410969) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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 CID11410969
Molecular FormulaC33H41N7O5
Molecular Weight615.74 g/mol
Exact Mass615.32
IUPAC NameN-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3ccc4[nH]c(=O)oc4c3)C(=O)N3CCN(C4CCCCC4)CC3)CC2)N1
InChIInChI=1S/C33H41N7O5/c41-29(39-18-16-38(17-19-39)23-6-2-1-3-7-23)27(20-22-10-11-26-28(21-22)45-32(44)36-26)35-31(43)40-14-12-33(13-15-40)24-8-4-5-9-25(24)34-30(42)37-33/h4-5,8-11,21,23,27H,1-3,6-7,12-20H2,(H,35,43)(H,36,44)(H2,34,37,42)/t27-/m1/s1
InChIKeyXZLUGRTUBRMDRU-HHHXNRCGSA-N
XLogP3.35
TPSA143.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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 11410969) is N-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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 O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3ccc4[nH]c(=O)oc4c3)C(=O)N3CCN(C4CCCCC4)CC3)CC2)N1.
What is the InChIKey of N-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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 XZLUGRTUBRMDRU-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H41N7O5/c41-29(39-18-16-38(17-19-39)23-6-2-1-3-7-23)27(20-22-10-11-26-28(21-22)45-32(44)36-26)35-31(43)40-14-12-33(13-15-40)24-8-4-5-9-25(24)34-30(42)37-33/h4-5,8-11,21,23,27H,1-3,6-7,12-20H2,(H,35,43)(H,36,44)(H2,34,37,42)/t27-/m1/s1.
What are the key properties of N-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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 615.74 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-cyclohexylpiperazin-1-yl)-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 11410969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).