tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate

C25H29ClN2O3 — CID 15429328

IUPACtert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(Cl)c1)Cc1ccc2c(c1)NC(=O)C1CCCC21
InChIInChI=1S/C25H29ClN2O3/c1-25(2,3)31-24(30)28(14-16-6-4-7-18(26)12-16)15-17-10-11-20-19-8-5-9-21(19)23(29)27-22(20)13-17/h4,6-7,10-13,19,21H,5,8-9,14-15H2,1-3H3,(H,27,29)
InChIKeyMXXRSYKSBKOKFT-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate

tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate (PubChem CID 15429328) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate
PubChem CID15429328
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Nametert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(Cl)c1)Cc1ccc2c(c1)NC(=O)C1CCCC21
InChIInChI=1S/C25H29ClN2O3/c1-25(2,3)31-24(30)28(14-16-6-4-7-18(26)12-16)15-17-10-11-20-19-8-5-9-21(19)23(29)27-22(20)13-17/h4,6-7,10-13,19,21H,5,8-9,14-15H2,1-3H3,(H,27,29)
InChIKeyMXXRSYKSBKOKFT-UHFFFAOYSA-N
XLogP6.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
7-(3-hydroxypropyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one
CID 18516382
tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
CID 139930735
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl N-[(1R,3R)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 59581954
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate
CID 22385651
tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
CID 90730896
tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 22597506
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate (CID 15429328) is tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cccc(Cl)c1)Cc1ccc2c(c1)NC(=O)C1CCCC21.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate?
The InChIKey is MXXRSYKSBKOKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-25(2,3)31-24(30)28(14-16-6-4-7-18(26)12-16)15-17-10-11-20-19-8-5-9-21(19)23(29)27-22(20)13-17/h4,6-7,10-13,19,21H,5,8-9,14-15H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate has a molecular weight of 440.97 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)methyl]-N-[(4-oxo-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-7-yl)methyl]carbamate is sourced from PubChem (CID 15429328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).