6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

C32H30ClFN8O4 — CID 118227740

IUPAC6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCN1CCC(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C32H30ClFN8O4/c1-40-14-11-19(12-15-40)21-3-2-4-23-22(21)13-16-41(30(23)31(44)37-27-9-5-20(17-35-27)32(45)46)28(43)10-6-24-26(42-18-36-38-39-42)8-7-25(33)29(24)34/h2-10,17-19,30H,11-16H2,1H3,(H,45,46)(H,35,37,44)/b10-6+/t30-/m1/s1
InChIKeyWKFYOYSQYOLPMP-ONSGSDCYSA-N
MW645.10 g/mol
LogP4.14
Rot. Bonds7

About 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 118227740) has the molecular formula C32H30ClFN8O4 and a molecular weight of 645.10 g/mol. Its IUPAC name is 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID118227740
Molecular FormulaC32H30ClFN8O4
Molecular Weight645.10 g/mol
Exact Mass644.21
IUPAC Name6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCN1CCC(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C32H30ClFN8O4/c1-40-14-11-19(12-15-40)21-3-2-4-23-22(21)13-16-41(30(23)31(44)37-27-9-5-20(17-35-27)32(45)46)28(43)10-6-24-26(42-18-36-38-39-42)8-7-25(33)29(24)34/h2-10,17-19,30H,11-16H2,1H3,(H,45,46)(H,35,37,44)/b10-6+/t30-/m1/s1
InChIKeyWKFYOYSQYOLPMP-ONSGSDCYSA-N
XLogP4.14
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.10
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 118227740) is 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is CN1CCC(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is WKFYOYSQYOLPMP-ONSGSDCYSA-N. The full InChI is InChI=1S/C32H30ClFN8O4/c1-40-14-11-19(12-15-40)21-3-2-4-23-22(21)13-16-41(30(23)31(44)37-27-9-5-20(17-35-27)32(45)46)28(43)10-6-24-26(42-18-36-38-39-42)8-7-25(33)29(24)34/h2-10,17-19,30H,11-16H2,1H3,(H,45,46)(H,35,37,44)/b10-6+/t30-/m1/s1.
What are the key properties of 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 645.10 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118227740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).