(2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate

C30H39ClN4O5 — CID 162064184

IUPAC(2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate
SMILESNC1CCC(NC(=O)OCc2ccccc2)CC1.NC1CCC(NC(=O)[C@H]2CC(=O)c3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C16H19ClN2O3.C14H20N2O2/c17-9-1-6-14-12(7-9)13(20)8-15(22-14)16(21)19-11-4-2-10(18)3-5-11;15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1,6-7,10-11,15H,2-5,8,18H2,(H,19,21);1-5,12-13H,6-10,15H2,(H,16,17)/t10?,11?,15-;/m1./s1
InChIKeyZAFVSQOCIMPKGG-KJTIIWGRSA-N
MW571.12 g/mol
LogP4.24
Rot. Bonds5

About (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate

(2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate (PubChem CID 162064184) has the molecular formula C30H39ClN4O5 and a molecular weight of 571.12 g/mol. Its IUPAC name is (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate.

Molecular Properties

Compound Name(2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate
PubChem CID162064184
Molecular FormulaC30H39ClN4O5
Molecular Weight571.12 g/mol
Exact Mass570.26
IUPAC Name(2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate
SMILESNC1CCC(NC(=O)OCc2ccccc2)CC1.NC1CCC(NC(=O)[C@H]2CC(=O)c3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C16H19ClN2O3.C14H20N2O2/c17-9-1-6-14-12(7-9)13(20)8-15(22-14)16(21)19-11-4-2-10(18)3-5-11;15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1,6-7,10-11,15H,2-5,8,18H2,(H,19,21);1-5,12-13H,6-10,15H2,(H,16,17)/t10?,11?,15-;/m1./s1
InChIKeyZAFVSQOCIMPKGG-KJTIIWGRSA-N
XLogP4.24
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.12
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
(2R)-5-chloro-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006571
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]carbamate;benzyl N-[(2S)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]carbamate;benzyl N-(5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl)carbamate;(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-amine;(2S)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-amine;5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-amine
CID 167576574
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl)carbamate
CID 166759403
benzyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566597
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate?
The IUPAC name of (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate (CID 162064184) is (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate.
What is the SMILES notation for (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate?
The canonical SMILES for (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate is NC1CCC(NC(=O)OCc2ccccc2)CC1.NC1CCC(NC(=O)[C@H]2CC(=O)c3cc(Cl)ccc3O2)CC1.
What is the InChIKey of (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate?
The InChIKey is ZAFVSQOCIMPKGG-KJTIIWGRSA-N. The full InChI is InChI=1S/C16H19ClN2O3.C14H20N2O2/c17-9-1-6-14-12(7-9)13(20)8-15(22-14)16(21)19-11-4-2-10(18)3-5-11;15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1,6-7,10-11,15H,2-5,8,18H2,(H,19,21);1-5,12-13H,6-10,15H2,(H,16,17)/t10?,11?,15-;/m1./s1.
What are the key properties of (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate?
(2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate has a molecular weight of 571.12 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate is sourced from PubChem (CID 162064184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).