3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate

C36H31Cl4IN8O2 — CID 159751415

IUPAC3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESC.C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.Clc1cnc2c(c1)C=C(Cn1nc(I)c3c(Cl)nccc31)CC2
InChIInChI=1S/C18H12Cl2N4O2.C16H11Cl2IN4.2CH4/c1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13;17-11-6-10-5-9(1-2-12(10)21-7-11)8-23-13-3-4-20-15(18)14(13)16(19)22-23;;/h2-8H,9H2,1H3;3-7H,1-2,8H2;2*1H4
InChIKeyNDRVIXLYRMQKDO-UHFFFAOYSA-N
MW876.41 g/mol
LogP10.16
Rot. Bonds5

About 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate

3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 159751415) has the molecular formula C36H31Cl4IN8O2 and a molecular weight of 876.41 g/mol. Its IUPAC name is 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID159751415
Molecular FormulaC36H31Cl4IN8O2
Molecular Weight876.41 g/mol
Exact Mass874.04
IUPAC Name3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESC.C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.Clc1cnc2c(c1)C=C(Cn1nc(I)c3c(Cl)nccc31)CC2
InChIInChI=1S/C18H12Cl2N4O2.C16H11Cl2IN4.2CH4/c1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13;17-11-6-10-5-9(1-2-12(10)21-7-11)8-23-13-3-4-20-15(18)14(13)16(19)22-23;;/h2-8H,9H2,1H3;3-7H,1-2,8H2;2*1H4
InChIKeyNDRVIXLYRMQKDO-UHFFFAOYSA-N
XLogP10.16
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.41
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate (CID 159751415) is 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate is C.C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.Clc1cnc2c(c1)C=C(Cn1nc(I)c3c(Cl)nccc31)CC2.
What is the InChIKey of 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is NDRVIXLYRMQKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2.C16H11Cl2IN4.2CH4/c1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13;17-11-6-10-5-9(1-2-12(10)21-7-11)8-23-13-3-4-20-15(18)14(13)16(19)22-23;;/h2-8H,9H2,1H3;3-7H,1-2,8H2;2*1H4.
What are the key properties of 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?
3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 876.41 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 159751415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).