benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid

C59H67F6N5O9 — CID 123348953

IUPACbenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1.O=C(NCCN1C(=O)C2(CCCC2)Cc2cc(C(F)(F)F)c(C(=O)O)cc21)OCc1ccccc1
InChIInChI=1S/C34H42F3N3O4.C25H25F3N2O5/c1-23(2)40(26-13-7-4-8-14-26)30(41)27-20-29-25(19-28(27)34(35,36)37)21-33(15-9-10-16-33)31(42)39(29)18-17-38-32(43)44-22-24-11-5-3-6-12-24;26-25(27,28)19-12-17-14-24(8-4-5-9-24)22(33)30(20(17)13-18(19)21(31)32)11-10-29-23(34)35-15-16-6-2-1-3-7-16/h3,5-6,11-12,19-20,23,26H,4,7-10,13-18,21-22H2,1-2H3,(H,38,43);1-3,6-7,12-13H,4-5,8-11,14-15H2,(H,29,34)(H,31,32)
InChIKeyVMTYCHOLGIEJQN-UHFFFAOYSA-N
MW1104.20 g/mol
LogP12.04
Rot. Bonds14

About benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid

benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid (PubChem CID 123348953) has the molecular formula C59H67F6N5O9 and a molecular weight of 1104.20 g/mol. Its IUPAC name is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid.

Molecular Properties

Compound Namebenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
PubChem CID123348953
Molecular FormulaC59H67F6N5O9
Molecular Weight1104.20 g/mol
Exact Mass1103.48
IUPAC Namebenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1.O=C(NCCN1C(=O)C2(CCCC2)Cc2cc(C(F)(F)F)c(C(=O)O)cc21)OCc1ccccc1
InChIInChI=1S/C34H42F3N3O4.C25H25F3N2O5/c1-23(2)40(26-13-7-4-8-14-26)30(41)27-20-29-25(19-28(27)34(35,36)37)21-33(15-9-10-16-33)31(42)39(29)18-17-38-32(43)44-22-24-11-5-3-6-12-24;26-25(27,28)19-12-17-14-24(8-4-5-9-24)22(33)30(20(17)13-18(19)21(31)32)11-10-29-23(34)35-15-16-6-2-1-3-7-16/h3,5-6,11-12,19-20,23,26H,4,7-10,13-18,21-22H2,1-2H3,(H,38,43);1-3,6-7,12-13H,4-5,8-11,14-15H2,(H,29,34)(H,31,32)
InChIKeyVMTYCHOLGIEJQN-UHFFFAOYSA-N
XLogP12.04
TPSA174.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.20
LogP ≤ 512.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid with MolForge

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Related Compounds

2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
CID 58375992
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate
CID 58376148
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
CID 58376164
3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid
CID 58376212
methyl 2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylate
CID 58376379
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate
CID 58376484
5-[2-[3-[[4-[4-[[2,5-Bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 58819170
5-[2-[4-Carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 58819173
(3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67330730
(3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67331288
methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid
CID 68588810
2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
CID 68590477

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
The IUPAC name of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid (CID 123348953) is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid.
What is the SMILES notation for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
The canonical SMILES for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1.O=C(NCCN1C(=O)C2(CCCC2)Cc2cc(C(F)(F)F)c(C(=O)O)cc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
The InChIKey is VMTYCHOLGIEJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O4.C25H25F3N2O5/c1-23(2)40(26-13-7-4-8-14-26)30(41)27-20-29-25(19-28(27)34(35,36)37)21-33(15-9-10-16-33)31(42)39(29)18-17-38-32(43)44-22-24-11-5-3-6-12-24;26-25(27,28)19-12-17-14-24(8-4-5-9-24)22(33)30(20(17)13-18(19)21(31)32)11-10-29-23(34)35-15-16-6-2-1-3-7-16/h3,5-6,11-12,19-20,23,26H,4,7-10,13-18,21-22H2,1-2H3,(H,38,43);1-3,6-7,12-13H,4-5,8-11,14-15H2,(H,29,34)(H,31,32).
What are the key properties of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid?
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid has a molecular weight of 1104.20 g/mol, XLogP of 12.04, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid is sourced from PubChem (CID 123348953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).