6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C25H24N2O3 — CID 121363616

IUPAC6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C2CC2)Oc2cnccc2-3)c1
InChIInChI=1S/C25H24N2O3/c1-15(17-4-3-5-19(12-17)29-2)27-25(28)18-8-9-20-21-10-11-26-14-23(21)30-24(16-6-7-16)22(20)13-18/h3-5,8-16,24H,6-7H2,1-2H3,(H,27,28)/t15-,24?/m1/s1
InChIKeyIMUQMJFWSHDHRX-GZAIGYLVSA-N
MW400.48 g/mol
LogP5.09
Rot. Bonds5

About 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363616) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363616
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C2CC2)Oc2cnccc2-3)c1
InChIInChI=1S/C25H24N2O3/c1-15(17-4-3-5-19(12-17)29-2)27-25(28)18-8-9-20-21-10-11-26-14-23(21)30-24(16-6-7-16)22(20)13-18/h3-5,8-16,24H,6-7H2,1-2H3,(H,27,28)/t15-,24?/m1/s1
InChIKeyIMUQMJFWSHDHRX-GZAIGYLVSA-N
XLogP5.09
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363616) is 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C2CC2)Oc2cnccc2-3)c1.
What is the InChIKey of 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is IMUQMJFWSHDHRX-GZAIGYLVSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-15(17-4-3-5-19(12-17)29-2)27-25(28)18-8-9-20-21-10-11-26-14-23(21)30-24(16-6-7-16)22(20)13-18/h3-5,8-16,24H,6-7H2,1-2H3,(H,27,28)/t15-,24?/m1/s1.
What are the key properties of 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).