(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C34H38ClN5O7S — CID 152767498

IUPAC(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)[C@H]1Cc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2CN1C(=O)O
InChIInChI=1S/C34H38ClN5O7S/c1-46-33(41)31-20-24-6-4-23(18-27(24)21-39(31)34(42)43)5-7-25-19-26(8-9-29(25)35)32-28-22-38(48(2,44)45)13-10-30(28)40(36-32)12-3-11-37-14-16-47-17-15-37/h4,6,8-9,18-19,31H,3,10-17,20-22H2,1-2H3,(H,42,43)/t31-/m1/s1
InChIKeySXWKMIZGSIZUQW-WJOKGBTCSA-N
MW696.23 g/mol
LogP3.22
Rot. Bonds7

About (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 152767498) has the molecular formula C34H38ClN5O7S and a molecular weight of 696.23 g/mol. Its IUPAC name is (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID152767498
Molecular FormulaC34H38ClN5O7S
Molecular Weight696.23 g/mol
Exact Mass695.22
IUPAC Name(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)[C@H]1Cc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2CN1C(=O)O
InChIInChI=1S/C34H38ClN5O7S/c1-46-33(41)31-20-24-6-4-23(18-27(24)21-39(31)34(42)43)5-7-25-19-26(8-9-29(25)35)32-28-22-38(48(2,44)45)13-10-30(28)40(36-32)12-3-11-37-14-16-47-17-15-37/h4,6,8-9,18-19,31H,3,10-17,20-22H2,1-2H3,(H,42,43)/t31-/m1/s1
InChIKeySXWKMIZGSIZUQW-WJOKGBTCSA-N
XLogP3.22
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 152767498) is (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC(=O)[C@H]1Cc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2CN1C(=O)O.
What is the InChIKey of (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SXWKMIZGSIZUQW-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H38ClN5O7S/c1-46-33(41)31-20-24-6-4-23(18-27(24)21-39(31)34(42)43)5-7-25-19-26(8-9-29(25)35)32-28-22-38(48(2,44)45)13-10-30(28)40(36-32)12-3-11-37-14-16-47-17-15-37/h4,6,8-9,18-19,31H,3,10-17,20-22H2,1-2H3,(H,42,43)/t31-/m1/s1.
What are the key properties of (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 696.23 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 152767498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).