N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide

C33H41N3O3 — CID 142142241

IUPACN-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
SMILESC[C@H](NC(=O)C1CCCCC1c1cccc(CN(C(=O)N2CCOCC2)c2ccccc2)c1)C1=CCCC=C1
InChIInChI=1S/C33H41N3O3/c1-25(27-12-4-2-5-13-27)34-32(37)31-18-9-8-17-30(31)28-14-10-11-26(23-28)24-36(29-15-6-3-7-16-29)33(38)35-19-21-39-22-20-35/h3-4,6-7,10-16,23,25,30-31H,2,5,8-9,17-22,24H2,1H3,(H,34,37)/t25-,30?,31?/m0/s1
InChIKeyQRKZDPCWDIYGKG-CWRGGENZSA-N
MW527.71 g/mol
LogP6.20
Rot. Bonds7

About N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide

N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide (PubChem CID 142142241) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
PubChem CID142142241
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC NameN-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
SMILESC[C@H](NC(=O)C1CCCCC1c1cccc(CN(C(=O)N2CCOCC2)c2ccccc2)c1)C1=CCCC=C1
InChIInChI=1S/C33H41N3O3/c1-25(27-12-4-2-5-13-27)34-32(37)31-18-9-8-17-30(31)28-14-10-11-26(23-28)24-36(29-15-6-3-7-16-29)33(38)35-19-21-39-22-20-35/h3-4,6-7,10-16,23,25,30-31H,2,5,8-9,17-22,24H2,1H3,(H,34,37)/t25-,30?,31?/m0/s1
InChIKeyQRKZDPCWDIYGKG-CWRGGENZSA-N
XLogP6.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
The IUPAC name of N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide (CID 142142241) is N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide.
What is the SMILES notation for N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
The canonical SMILES for N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide is C[C@H](NC(=O)C1CCCCC1c1cccc(CN(C(=O)N2CCOCC2)c2ccccc2)c1)C1=CCCC=C1.
What is the InChIKey of N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
The InChIKey is QRKZDPCWDIYGKG-CWRGGENZSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-25(27-12-4-2-5-13-27)34-32(37)31-18-9-8-17-30(31)28-14-10-11-26(23-28)24-36(29-15-6-3-7-16-29)33(38)35-19-21-39-22-20-35/h3-4,6-7,10-16,23,25,30-31H,2,5,8-9,17-22,24H2,1H3,(H,34,37)/t25-,30?,31?/m0/s1.
What are the key properties of N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide is sourced from PubChem (CID 142142241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).