2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone

C38H43Cl2N5O8 — CID 177026250

IUPAC2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(N)c([N+](=O)[O-])cn2)c(OC)c1.O=C(C1CCCCO1)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C23H26N4O6.C15H17Cl2NO2/c1-30-17-7-5-15(21(9-17)32-3)13-26(23-11-19(24)20(12-25-23)27(28)29)14-16-6-8-18(31-2)10-22(16)33-4;16-11-7-10-4-5-18(9-12(10)13(17)8-11)15(19)14-3-1-2-6-20-14/h5-12H,13-14H2,1-4H3,(H2,24,25);7-8,14H,1-6,9H2
InChIKeyHCOXXWBGSZXFII-UHFFFAOYSA-N
MW768.70 g/mol
LogP7.26
Rot. Bonds11

About 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone

2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone (PubChem CID 177026250) has the molecular formula C38H43Cl2N5O8 and a molecular weight of 768.70 g/mol. Its IUPAC name is 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone
PubChem CID177026250
Molecular FormulaC38H43Cl2N5O8
Molecular Weight768.70 g/mol
Exact Mass767.25
IUPAC Name2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(N)c([N+](=O)[O-])cn2)c(OC)c1.O=C(C1CCCCO1)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C23H26N4O6.C15H17Cl2NO2/c1-30-17-7-5-15(21(9-17)32-3)13-26(23-11-19(24)20(12-25-23)27(28)29)14-16-6-8-18(31-2)10-22(16)33-4;16-11-7-10-4-5-18(9-12(10)13(17)8-11)15(19)14-3-1-2-6-20-14/h5-12H,13-14H2,1-4H3,(H2,24,25);7-8,14H,1-6,9H2
InChIKeyHCOXXWBGSZXFII-UHFFFAOYSA-N
XLogP7.26
TPSA151.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.70
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

[4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-4-hydroxyoxan-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 177026099
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-2-ylmethanone
CID 119813557
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
(5-methoxy-2,3-dihydroindol-1-yl)-(oxolan-2-yl)methanone
CID 110714045
2-amino-N-[(3-methoxyphenyl)methyl]-6-[(2S)-oxolane-2-carbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 92621093
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
5-[[(2,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962834
6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
CID 159342406
1-(4-chlorobenzoyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 112790483
[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119032155
N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 135324897

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone?
The IUPAC name of 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone (CID 177026250) is 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone.
What is the SMILES notation for 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone?
The canonical SMILES for 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(N)c([N+](=O)[O-])cn2)c(OC)c1.O=C(C1CCCCO1)N1CCc2cc(Cl)cc(Cl)c2C1.
What is the InChIKey of 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone?
The InChIKey is HCOXXWBGSZXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6.C15H17Cl2NO2/c1-30-17-7-5-15(21(9-17)32-3)13-26(23-11-19(24)20(12-25-23)27(28)29)14-16-6-8-18(31-2)10-22(16)33-4;16-11-7-10-4-5-18(9-12(10)13(17)8-11)15(19)14-3-1-2-6-20-14/h5-12H,13-14H2,1-4H3,(H2,24,25);7-8,14H,1-6,9H2.
What are the key properties of 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone?
2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone has a molecular weight of 768.70 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone is sourced from PubChem (CID 177026250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).