1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide

C23H29N3O4 — CID 76684956

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide
SMILESO=C(NC1CCOCC1)c1ccn(CC(O)CN2CCc3ccccc3C2)c(=O)c1
InChIInChI=1S/C23H29N3O4/c27-21(15-25-9-5-17-3-1-2-4-19(17)14-25)16-26-10-6-18(13-22(26)28)23(29)24-20-7-11-30-12-8-20/h1-4,6,10,13,20-21,27H,5,7-9,11-12,14-16H2,(H,24,29)
InChIKeyQWCIMNVUCMMYQP-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.18
Rot. Bonds6

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide (PubChem CID 76684956) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide
PubChem CID76684956
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide
SMILESO=C(NC1CCOCC1)c1ccn(CC(O)CN2CCc3ccccc3C2)c(=O)c1
InChIInChI=1S/C23H29N3O4/c27-21(15-25-9-5-17-3-1-2-4-19(17)14-25)16-26-10-6-18(13-22(26)28)23(29)24-20-7-11-30-12-8-20/h1-4,6,10,13,20-21,27H,5,7-9,11-12,14-16H2,(H,24,29)
InChIKeyQWCIMNVUCMMYQP-UHFFFAOYSA-N
XLogP1.18
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide (CID 76684956) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide is O=C(NC1CCOCC1)c1ccn(CC(O)CN2CCc3ccccc3C2)c(=O)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide?
The InChIKey is QWCIMNVUCMMYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c27-21(15-25-9-5-17-3-1-2-4-19(17)14-25)16-26-10-6-18(13-22(26)28)23(29)24-20-7-11-30-12-8-20/h1-4,6,10,13,20-21,27H,5,7-9,11-12,14-16H2,(H,24,29).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 76684956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).