2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide

C21H28N2O5 — CID 24804386

IUPAC2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C21H28N2O5/c24-12-15(13-25)23-11-8-16-17(6-5-7-18(16)20(23)27)19(26)22-14-21(28)9-3-1-2-4-10-21/h5-8,11,15,24-25,28H,1-4,9-10,12-14H2,(H,22,26)
InChIKeySWUIBRGQXVNUEZ-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.34
Rot. Bonds6

About 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide

2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804386) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
PubChem CID24804386
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C21H28N2O5/c24-12-15(13-25)23-11-8-16-17(6-5-7-18(16)20(23)27)19(26)22-14-21(28)9-3-1-2-4-10-21/h5-8,11,15,24-25,28H,1-4,9-10,12-14H2,(H,22,26)
InChIKeySWUIBRGQXVNUEZ-UHFFFAOYSA-N
XLogP1.34
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide (CID 24804386) is 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide is O=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(C(CO)CO)ccc12.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The InChIKey is SWUIBRGQXVNUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-12-15(13-25)23-11-8-16-17(6-5-7-18(16)20(23)27)19(26)22-14-21(28)9-3-1-2-4-10-21/h5-8,11,15,24-25,28H,1-4,9-10,12-14H2,(H,22,26).
What are the key properties of 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide has a molecular weight of 388.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).