1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid

C28H26ClN5O4 — CID 175402406

IUPAC1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(Cl)cnc2C(=O)N2Cc3ccccc3CC2CN2CCOCC2)c2ccccc12
InChIInChI=1S/C28H26ClN5O4/c29-20-14-24(34-23-8-4-3-7-22(23)25(31-34)28(36)37)26(30-15-20)27(35)33-16-19-6-2-1-5-18(19)13-21(33)17-32-9-11-38-12-10-32/h1-8,14-15,21H,9-13,16-17H2,(H,36,37)
InChIKeyQEVFOGGNOKWDOR-UHFFFAOYSA-N
MW532.00 g/mol
LogP3.67
Rot. Bonds5

About 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid

1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid (PubChem CID 175402406) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid
PubChem CID175402406
Molecular FormulaC28H26ClN5O4
Molecular Weight532.00 g/mol
Exact Mass531.17
IUPAC Name1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(Cl)cnc2C(=O)N2Cc3ccccc3CC2CN2CCOCC2)c2ccccc12
InChIInChI=1S/C28H26ClN5O4/c29-20-14-24(34-23-8-4-3-7-22(23)25(31-34)28(36)37)26(30-15-20)27(35)33-16-19-6-2-1-5-18(19)13-21(33)17-32-9-11-38-12-10-32/h1-8,14-15,21H,9-13,16-17H2,(H,36,37)
InChIKeyQEVFOGGNOKWDOR-UHFFFAOYSA-N
XLogP3.67
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid (CID 175402406) is 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid is O=C(O)c1nn(-c2cc(Cl)cnc2C(=O)N2Cc3ccccc3CC2CN2CCOCC2)c2ccccc12.
What is the InChIKey of 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid?
The InChIKey is QEVFOGGNOKWDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4/c29-20-14-24(34-23-8-4-3-7-22(23)25(31-34)28(36)37)26(30-15-20)27(35)33-16-19-6-2-1-5-18(19)13-21(33)17-32-9-11-38-12-10-32/h1-8,14-15,21H,9-13,16-17H2,(H,36,37).
What are the key properties of 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid?
1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid has a molecular weight of 532.00 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-pyridinyl]indazole-3-carboxylic acid is sourced from PubChem (CID 175402406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).