[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

C39H40Cl2N4O8 — CID 177026099

IUPAC[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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc3cncc(C4(O)CCOC(C(=O)N5CCc6cc(Cl)cc(Cl)c6C5)C4)c3o2)c(OC)c1
InChIInChI=1S/C39H40Cl2N4O8/c1-48-27-7-5-24(33(15-27)50-3)20-45(21-25-6-8-28(49-2)16-34(25)51-4)38-43-32-19-42-18-30(36(32)53-38)39(47)10-12-52-35(17-39)37(46)44-11-9-23-13-26(40)14-31(41)29(23)22-44/h5-8,13-16,18-19,35,47H,9-12,17,20-22H2,1-4H3
InChIKeyIYBBQHBXYHNXCN-UHFFFAOYSA-N
MW763.68 g/mol
LogP6.72
Rot. Bonds11

About [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

[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 (PubChem CID 177026099) has the molecular formula C39H40Cl2N4O8 and a molecular weight of 763.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177026099
Molecular FormulaC39H40Cl2N4O8
Molecular Weight763.68 g/mol
Exact Mass762.22
IUPAC Name[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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc3cncc(C4(O)CCOC(C(=O)N5CCc6cc(Cl)cc(Cl)c6C5)C4)c3o2)c(OC)c1
InChIInChI=1S/C39H40Cl2N4O8/c1-48-27-7-5-24(33(15-27)50-3)20-45(21-25-6-8-28(49-2)16-34(25)51-4)38-43-32-19-42-18-30(36(32)53-38)39(47)10-12-52-35(17-39)37(46)44-11-9-23-13-26(40)14-31(41)29(23)22-44/h5-8,13-16,18-19,35,47H,9-12,17,20-22H2,1-4H3
InChIKeyIYBBQHBXYHNXCN-UHFFFAOYSA-N
XLogP6.72
TPSA128.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

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Related Compounds

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
ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 177026233
N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838290
(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[(2S)-4-methylmorpholin-2-yl]methanone
CID 129353319
1-(4-chlorobenzoyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 112790483
(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-(oxolan-2-yl)methanone
CID 110673151
5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide
CID 167313557
N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide
CID 135344496
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea
CID 166343279
3-[(3-chlorophenyl)sulfonylamino]-N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 32589258
N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]benzamide
CID 178063598

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc3cncc(C4(O)CCOC(C(=O)N5CCc6cc(Cl)cc(Cl)c6C5)C4)c3o2)c(OC)c1.
What is the InChIKey of [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?
The InChIKey is IYBBQHBXYHNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N4O8/c1-48-27-7-5-24(33(15-27)50-3)20-45(21-25-6-8-28(49-2)16-34(25)51-4)38-43-32-19-42-18-30(36(32)53-38)39(47)10-12-52-35(17-39)37(46)44-11-9-23-13-26(40)14-31(41)29(23)22-44/h5-8,13-16,18-19,35,47H,9-12,17,20-22H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 763.68 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177026099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).