5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide

C23H29N5O3 — CID 118553928

IUPAC5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCC(=O)N1CC(Nc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)C1
InChIInChI=1S/C23H29N5O3/c1-16(29)28-13-21(14-28)26-20-8-19(9-24-10-20)23(31)25-11-22(30)15-27-7-6-17-4-2-3-5-18(17)12-27/h2-5,8-10,21-22,26,30H,6-7,11-15H2,1H3,(H,25,31)/t22-/m0/s1
InChIKeyUSYSMNQYDHYQPD-QFIPXVFZSA-N
MW423.52 g/mol
LogP0.87
Rot. Bonds7

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

5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 118553928) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID118553928
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCC(=O)N1CC(Nc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)C1
InChIInChI=1S/C23H29N5O3/c1-16(29)28-13-21(14-28)26-20-8-19(9-24-10-20)23(31)25-11-22(30)15-27-7-6-17-4-2-3-5-18(17)12-27/h2-5,8-10,21-22,26,30H,6-7,11-15H2,1H3,(H,25,31)/t22-/m0/s1
InChIKeyUSYSMNQYDHYQPD-QFIPXVFZSA-N
XLogP0.87
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide (CID 118553928) is 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide is CC(=O)N1CC(Nc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)C1.
What is the InChIKey of 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is USYSMNQYDHYQPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16(29)28-13-21(14-28)26-20-8-19(9-24-10-20)23(31)25-11-22(30)15-27-7-6-17-4-2-3-5-18(17)12-27/h2-5,8-10,21-22,26,30H,6-7,11-15H2,1H3,(H,25,31)/t22-/m0/s1.
What are the key properties of 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide?
5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 118553928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).