(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C21H25ClN4O5 — CID 150239780

IUPAC(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1NC(=O)c1cc2ccc(Cl)cc2nn1
InChIInChI=1S/C21H25ClN4O5/c1-21(2,3)31-20(30)24-16-9-12(19(28)29)5-7-14(16)23-18(27)17-8-11-4-6-13(22)10-15(11)25-26-17/h4,6,8,10,12,14,16H,5,7,9H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t12-,14-,16+/m0/s1
InChIKeyFXGZOGOIWHQHHX-DUVNUKRYSA-N
MW448.91 g/mol
LogP3.16
Rot. Bonds4

About (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 150239780) has the molecular formula C21H25ClN4O5 and a molecular weight of 448.91 g/mol. Its IUPAC name is (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID150239780
Molecular FormulaC21H25ClN4O5
Molecular Weight448.91 g/mol
Exact Mass448.15
IUPAC Name(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1NC(=O)c1cc2ccc(Cl)cc2nn1
InChIInChI=1S/C21H25ClN4O5/c1-21(2,3)31-20(30)24-16-9-12(19(28)29)5-7-14(16)23-18(27)17-8-11-4-6-13(22)10-15(11)25-26-17/h4,6,8,10,12,14,16H,5,7,9H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t12-,14-,16+/m0/s1
InChIKeyFXGZOGOIWHQHHX-DUVNUKRYSA-N
XLogP3.16
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647
tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate
CID 45121529
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 59676951
tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate
CID 166158864
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 68980574
(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 59677041
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 150239780) is (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1NC(=O)c1cc2ccc(Cl)cc2nn1.
What is the InChIKey of (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FXGZOGOIWHQHHX-DUVNUKRYSA-N. The full InChI is InChI=1S/C21H25ClN4O5/c1-21(2,3)31-20(30)24-16-9-12(19(28)29)5-7-14(16)23-18(27)17-8-11-4-6-13(22)10-15(11)25-26-17/h4,6,8,10,12,14,16H,5,7,9H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t12-,14-,16+/m0/s1.
What are the key properties of (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 448.91 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150239780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).