bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide

C49H53Cl2N5O6 — CID 158882238

IUPACbis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cn3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cn3)cc2c1
InChIInChI=1S/2C18H17ClN2O2.C13H19NO2/c2*1-11(2)23-14-5-7-16(20-10-14)17-9-12-8-13(22-3)4-6-15(12)18(19)21-17;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3/h2*4-11H,1-3H3;7-9H,5-6H2,1-4H3
InChIKeyJDEAXIZQRCWEMZ-UHFFFAOYSA-N
MW878.90 g/mol
LogP11.98
Rot. Bonds12

About bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide

bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide (PubChem CID 158882238) has the molecular formula C49H53Cl2N5O6 and a molecular weight of 878.90 g/mol. Its IUPAC name is bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide.

Molecular Properties

Compound Namebis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide
PubChem CID158882238
Molecular FormulaC49H53Cl2N5O6
Molecular Weight878.90 g/mol
Exact Mass877.34
IUPAC Namebis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cn3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cn3)cc2c1
InChIInChI=1S/2C18H17ClN2O2.C13H19NO2/c2*1-11(2)23-14-5-7-16(20-10-14)17-9-12-8-13(22-3)4-6-15(12)18(19)21-17;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3/h2*4-11H,1-3H3;7-9H,5-6H2,1-4H3
InChIKeyJDEAXIZQRCWEMZ-UHFFFAOYSA-N
XLogP11.98
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.90
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(3,5-Dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 166628511
US11992535, Example 1.26
CID 156525019
US11992535, Example 1.10
CID 156525318
[(2R)-2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 92611268
[(2S)-2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 92611269
[2-(6-Fluoroisoquinolin-3-yl)morpholin-4-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 110218671
[1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20255249
4-[4-[1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline-4-carbonyl]piperazin-1-yl]-3-methoxycyclohexa-2,4-dien-1-one
CID 20255256
methyl (2S)-2-(N-[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]-4-chloroanilino)-3-[4-(4-chlorophenoxy)phenyl]propanoate
CID 57717709
methyl (2S)-2-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]propanoate
CID 57717915
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437779
1-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl)-2-(1-chloro-isoquinolin-5-yloxy)-propan-1-one
CID 59988149

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide?
The IUPAC name of bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide (CID 158882238) is bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide.
What is the SMILES notation for bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide?
The canonical SMILES for bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cn3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cn3)cc2c1.
What is the InChIKey of bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide?
The InChIKey is JDEAXIZQRCWEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17ClN2O2.C13H19NO2/c2*1-11(2)23-14-5-7-16(20-10-14)17-9-12-8-13(22-3)4-6-15(12)18(19)21-17;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3/h2*4-11H,1-3H3;7-9H,5-6H2,1-4H3.
What are the key properties of bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide?
bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide has a molecular weight of 878.90 g/mol, XLogP of 11.98, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloro-6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide is sourced from PubChem (CID 158882238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).