4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid

C30H35N3O5 — CID 56666156

IUPAC4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)nc3ccccc23)CC1
InChIInChI=1S/C30H35N3O5/c1-30(2,3)38-29(37)32-18-20-10-8-19(9-11-20)17-31-27(34)24-16-26(33-25-7-5-4-6-23(24)25)21-12-14-22(15-13-21)28(35)36/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyUZXVBCLIMNEOQS-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.66
Rot. Bonds7

About 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid

4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid (PubChem CID 56666156) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid
PubChem CID56666156
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)nc3ccccc23)CC1
InChIInChI=1S/C30H35N3O5/c1-30(2,3)38-29(37)32-18-20-10-8-19(9-11-20)17-31-27(34)24-16-26(33-25-7-5-4-6-23(24)25)21-12-14-22(15-13-21)28(35)36/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyUZXVBCLIMNEOQS-UHFFFAOYSA-N
XLogP5.66
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid (CID 56666156) is 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid?
The InChIKey is UZXVBCLIMNEOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-30(2,3)38-29(37)32-18-20-10-8-19(9-11-20)17-31-27(34)24-16-26(33-25-7-5-4-6-23(24)25)21-12-14-22(15-13-21)28(35)36/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,31,34)(H,32,37)(H,35,36).
What are the key properties of 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid?
4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid has a molecular weight of 517.63 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyl]quinolin-2-yl]benzoic acid is sourced from PubChem (CID 56666156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).