1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid

C24H29N5O4 — CID 154679423

IUPAC1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid
SMILESO=C(c1cnc(N2CC(CO)(C(=O)O)C2)nc1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C24H29N5O4/c30-16-24(22(32)33)14-29(15-24)23-25-11-19(12-26-23)21(31)27-9-6-20(7-10-27)28-8-5-17-3-1-2-4-18(17)13-28/h1-4,11-12,20,30H,5-10,13-16H2,(H,32,33)
InChIKeyOIVSMEARBSKDTJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.02
Rot. Bonds5

About 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid

1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid (PubChem CID 154679423) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid
PubChem CID154679423
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid
SMILESO=C(c1cnc(N2CC(CO)(C(=O)O)C2)nc1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C24H29N5O4/c30-16-24(22(32)33)14-29(15-24)23-25-11-19(12-26-23)21(31)27-9-6-20(7-10-27)28-8-5-17-3-1-2-4-18(17)13-28/h1-4,11-12,20,30H,5-10,13-16H2,(H,32,33)
InChIKeyOIVSMEARBSKDTJ-UHFFFAOYSA-N
XLogP1.02
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid (CID 154679423) is 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid is O=C(c1cnc(N2CC(CO)(C(=O)O)C2)nc1)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid?
The InChIKey is OIVSMEARBSKDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c30-16-24(22(32)33)14-29(15-24)23-25-11-19(12-26-23)21(31)27-9-6-20(7-10-27)28-8-5-17-3-1-2-4-18(17)13-28/h1-4,11-12,20,30H,5-10,13-16H2,(H,32,33).
What are the key properties of 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid?
1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 154679423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).