1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one

C29H28N6O3 — CID 134298555

IUPAC1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
SMILESNC(CO)C(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cncnc1)c1ccccc12
InChIInChI=1S/C29H28N6O3/c30-23(17-36)27(37)34-11-9-29(10-12-34)22-7-3-4-8-25(22)35(28(29)38)16-24-26(20-13-31-18-32-14-20)21-6-2-1-5-19(21)15-33-24/h1-8,13-15,18,23,36H,9-12,16-17,30H2
InChIKeyNCMRPVOORWDSNE-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.42
Rot. Bonds5

About 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one

1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 134298555) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID134298555
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
SMILESNC(CO)C(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cncnc1)c1ccccc12
InChIInChI=1S/C29H28N6O3/c30-23(17-36)27(37)34-11-9-29(10-12-34)22-7-3-4-8-25(22)35(28(29)38)16-24-26(20-13-31-18-32-14-20)21-6-2-1-5-19(21)15-33-24/h1-8,13-15,18,23,36H,9-12,16-17,30H2
InChIKeyNCMRPVOORWDSNE-UHFFFAOYSA-N
XLogP2.42
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one (CID 134298555) is 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one is NC(CO)C(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cncnc1)c1ccccc12.
What is the InChIKey of 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is NCMRPVOORWDSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c30-23(17-36)27(37)34-11-9-29(10-12-34)22-7-3-4-8-25(22)35(28(29)38)16-24-26(20-13-31-18-32-14-20)21-6-2-1-5-19(21)15-33-24/h1-8,13-15,18,23,36H,9-12,16-17,30H2.
What are the key properties of 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 508.58 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 134298555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).