N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide

C23H30N4O3 — CID 76901356

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cncc(NC2CCOCC2)c1
InChIInChI=1S/C23H30N4O3/c28-22(16-27-8-5-17-3-1-2-4-18(17)15-27)14-25-23(29)19-11-21(13-24-12-19)26-20-6-9-30-10-7-20/h1-4,11-13,20,22,26,28H,5-10,14-16H2,(H,25,29)
InChIKeyMVOMESMDZUIQCE-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.82
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 76901356) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID76901356
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cncc(NC2CCOCC2)c1
InChIInChI=1S/C23H30N4O3/c28-22(16-27-8-5-17-3-1-2-4-18(17)15-27)14-25-23(29)19-11-21(13-24-12-19)26-20-6-9-30-10-7-20/h1-4,11-13,20,22,26,28H,5-10,14-16H2,(H,25,29)
InChIKeyMVOMESMDZUIQCE-UHFFFAOYSA-N
XLogP1.82
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide (CID 76901356) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cncc(NC2CCOCC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is MVOMESMDZUIQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c28-22(16-27-8-5-17-3-1-2-4-18(17)15-27)14-25-23(29)19-11-21(13-24-12-19)26-20-6-9-30-10-7-20/h1-4,11-13,20,22,26,28H,5-10,14-16H2,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 76901356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).