N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide

C28H30N4O3 — CID 118940362

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide
SMILESC[C@H](NC(=O)Cc1cncnc1)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1
InChIInChI=1S/C28H30N4O3/c1-19(31-28(34)10-22-12-29-18-30-13-22)23-6-4-20(5-7-23)14-32-15-24-8-9-25(35-17-21-2-3-21)11-26(24)27(33)16-32/h4-9,11-13,18-19,21H,2-3,10,14-17H2,1H3,(H,31,34)/t19-/m0/s1
InChIKeyBEUOKTUXYHNARI-IBGZPJMESA-N
MW470.57 g/mol
LogP3.88
Rot. Bonds9

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide (PubChem CID 118940362) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide
PubChem CID118940362
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide
SMILESC[C@H](NC(=O)Cc1cncnc1)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1
InChIInChI=1S/C28H30N4O3/c1-19(31-28(34)10-22-12-29-18-30-13-22)23-6-4-20(5-7-23)14-32-15-24-8-9-25(35-17-21-2-3-21)11-26(24)27(33)16-32/h4-9,11-13,18-19,21H,2-3,10,14-17H2,1H3,(H,31,34)/t19-/m0/s1
InChIKeyBEUOKTUXYHNARI-IBGZPJMESA-N
XLogP3.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide (CID 118940362) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide is C[C@H](NC(=O)Cc1cncnc1)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide?
The InChIKey is BEUOKTUXYHNARI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19(31-28(34)10-22-12-29-18-30-13-22)23-6-4-20(5-7-23)14-32-15-24-8-9-25(35-17-21-2-3-21)11-26(24)27(33)16-32/h4-9,11-13,18-19,21H,2-3,10,14-17H2,1H3,(H,31,34)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide has a molecular weight of 470.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 118940362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).