tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate

C26H30Cl2N2O3 — CID 59143916

IUPACtert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)NC3CC3)cc21
InChIInChI=1S/C26H30Cl2N2O3/c1-26(2,3)33-25(32)30(4)23-12-10-18(15-6-11-21(27)22(28)14-15)19-9-5-16(13-20(19)23)24(31)29-17-7-8-17/h5-6,9,11,13-14,17-18,23H,7-8,10,12H2,1-4H3,(H,29,31)/t18-,23-/m0/s1
InChIKeyAGNKIMBEFFMHME-MBSDFSHPSA-N
MW489.44 g/mol
LogP6.72
Rot. Bonds4

About tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate

tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate (PubChem CID 59143916) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
PubChem CID59143916
Molecular FormulaC26H30Cl2N2O3
Molecular Weight489.44 g/mol
Exact Mass488.16
IUPAC Nametert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)NC3CC3)cc21
InChIInChI=1S/C26H30Cl2N2O3/c1-26(2,3)33-25(32)30(4)23-12-10-18(15-6-11-21(27)22(28)14-15)19-9-5-16(13-20(19)23)24(31)29-17-7-8-17/h5-6,9,11,13-14,17-18,23H,7-8,10,12H2,1-4H3,(H,29,31)/t18-,23-/m0/s1
InChIKeyAGNKIMBEFFMHME-MBSDFSHPSA-N
XLogP6.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,8S)-N-cyclopropyl-5-(3,4-dichlorophenyl)-8-(dimethylamino)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 59143866
1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
CID 126702708
(2S)-2-amino-N-[(1R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylpropanamide
CID 171044366
tert-butyl N-[1-[3-(cyclopropylcarbamoyl)anilino]-2-methylpropan-2-yl]-N-methylcarbamate
CID 100624218
N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N,2,2,4,4,6,6-heptamethyl-5-oxoheptanamide
CID 169187571
4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid
CID 135312082
tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 10575608
3,4-dichloro-N-(4-oxocyclohexyl)benzamide
CID 43652866
tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 142014635
tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate
CID 163263683
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate (CID 59143916) is tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)NC3CC3)cc21.
What is the InChIKey of tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The InChIKey is AGNKIMBEFFMHME-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3/c1-26(2,3)33-25(32)30(4)23-12-10-18(15-6-11-21(27)22(28)14-15)19-9-5-16(13-20(19)23)24(31)29-17-7-8-17/h5-6,9,11,13-14,17-18,23H,7-8,10,12H2,1-4H3,(H,29,31)/t18-,23-/m0/s1.
What are the key properties of tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate has a molecular weight of 489.44 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate is sourced from PubChem (CID 59143916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).