3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile

C54H60ClN5O4 — CID 168969763

IUPAC3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
SMILESCC.CN(Cc1ccccc1C#N)c1ccc(OCc2ccccc2)cc1.CN1CCOCC1.O=Cc1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2
InChIInChI=1S/C25H23ClN2O2.C22H20N2O.C5H11NO.C2H6/c26-20-8-9-21(25(30)27-12-10-17-5-1-2-6-18(17)15-27)22(14-20)24-13-19(16-29)23-7-3-4-11-28(23)24;1-24(16-20-10-6-5-9-19(20)15-23)21-11-13-22(14-12-21)25-17-18-7-3-2-4-8-18;1-6-2-4-7-5-3-6;1-2/h1-2,5-6,8-9,13-14,16H,3-4,7,10-12,15H2;2-14H,16-17H2,1H3;2-5H2,1H3;1-2H3
InChIKeyYYYOZIQDXWTFQU-UHFFFAOYSA-N
MW878.56 g/mol
LogP10.90
Rot. Bonds9

About 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile (PubChem CID 168969763) has the molecular formula C54H60ClN5O4 and a molecular weight of 878.56 g/mol. Its IUPAC name is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
PubChem CID168969763
Molecular FormulaC54H60ClN5O4
Molecular Weight878.56 g/mol
Exact Mass877.43
IUPAC Name3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
SMILESCC.CN(Cc1ccccc1C#N)c1ccc(OCc2ccccc2)cc1.CN1CCOCC1.O=Cc1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2
InChIInChI=1S/C25H23ClN2O2.C22H20N2O.C5H11NO.C2H6/c26-20-8-9-21(25(30)27-12-10-17-5-1-2-6-18(17)15-27)22(14-20)24-13-19(16-29)23-7-3-4-11-28(23)24;1-24(16-20-10-6-5-9-19(20)15-23)21-11-13-22(14-12-21)25-17-18-7-3-2-4-8-18;1-6-2-4-7-5-3-6;1-2/h1-2,5-6,8-9,13-14,16H,3-4,7,10-12,15H2;2-14H,16-17H2,1H3;2-5H2,1H3;1-2H3
InChIKeyYYYOZIQDXWTFQU-UHFFFAOYSA-N
XLogP10.90
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.56
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile with MolForge

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Related Compounds

3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(2-cyanophenyl)methyl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 168969387
3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 168969662
N-methyl-3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453562
2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
CID 168969764
5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine
CID 168969767
N-methyl-3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453806
N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide
CID 121453940
3-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 168969719
3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 168969631
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969537
N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 90645679
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile (CID 168969763) is 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile is CC.CN(Cc1ccccc1C#N)c1ccc(OCc2ccccc2)cc1.CN1CCOCC1.O=Cc1cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n2c1CCCC2.
What is the InChIKey of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
The InChIKey is YYYOZIQDXWTFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2.C22H20N2O.C5H11NO.C2H6/c26-20-8-9-21(25(30)27-12-10-17-5-1-2-6-18(17)15-27)22(14-20)24-13-19(16-29)23-7-3-4-11-28(23)24;1-24(16-20-10-6-5-9-19(20)15-23)21-11-13-22(14-12-21)25-17-18-7-3-2-4-8-18;1-6-2-4-7-5-3-6;1-2/h1-2,5-6,8-9,13-14,16H,3-4,7,10-12,15H2;2-14H,16-17H2,1H3;2-5H2,1H3;1-2H3.
What are the key properties of 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile?
3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile has a molecular weight of 878.56 g/mol, XLogP of 10.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carbaldehyde;ethane;4-methylmorpholine;2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 168969763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).