methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate

C30H29Cl2N3O6 — CID 159411582

IUPACmethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate
SMILESCOC(=O)[C@H](CCC(=O)CCN1CCCc2ccc([N+](=O)[O-])cc21)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C30H29Cl2N3O6/c1-41-30(38)26(33-29(37)28-24(31)16-21(17-25(28)32)19-6-3-2-4-7-19)12-11-23(36)13-15-34-14-5-8-20-9-10-22(35(39)40)18-27(20)34/h2-4,6-7,9-10,16-18,26H,5,8,11-15H2,1H3,(H,33,37)/t26-/m0/s1
InChIKeyBFRSEKNDFDZQFL-SANMLTNESA-N
MW598.48 g/mol
LogP6.03
Rot. Bonds11

About methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate

methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate (PubChem CID 159411582) has the molecular formula C30H29Cl2N3O6 and a molecular weight of 598.48 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate
PubChem CID159411582
Molecular FormulaC30H29Cl2N3O6
Molecular Weight598.48 g/mol
Exact Mass597.14
IUPAC Namemethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate
SMILESCOC(=O)[C@H](CCC(=O)CCN1CCCc2ccc([N+](=O)[O-])cc21)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C30H29Cl2N3O6/c1-41-30(38)26(33-29(37)28-24(31)16-21(17-25(28)32)19-6-3-2-4-7-19)12-11-23(36)13-15-34-14-5-8-20-9-10-22(35(39)40)18-27(20)34/h2-4,6-7,9-10,16-18,26H,5,8,11-15H2,1H3,(H,33,37)/t26-/m0/s1
InChIKeyBFRSEKNDFDZQFL-SANMLTNESA-N
XLogP6.03
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid
CID 157392044
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride
CID 87841343
methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
CID 157121603
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
CID 18392928
1-[(2-chloro-5-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 43350274
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110354585
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate (CID 159411582) is methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate is COC(=O)[C@H](CCC(=O)CCN1CCCc2ccc([N+](=O)[O-])cc21)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate?
The InChIKey is BFRSEKNDFDZQFL-SANMLTNESA-N. The full InChI is InChI=1S/C30H29Cl2N3O6/c1-41-30(38)26(33-29(37)28-24(31)16-21(17-25(28)32)19-6-3-2-4-7-19)12-11-23(36)13-15-34-14-5-8-20-9-10-22(35(39)40)18-27(20)34/h2-4,6-7,9-10,16-18,26H,5,8,11-15H2,1H3,(H,33,37)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate?
methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate has a molecular weight of 598.48 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate is sourced from PubChem (CID 159411582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).