5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one

C24H27NO3 — CID 44611467

IUPAC5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
SMILESCc1cc(C#CCO)cc(C(=O)c2c(CC3CC3)c(C)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C24H27NO3/c1-14(2)21-22(20(13-17-7-8-17)16(4)25-24(21)28)23(27)19-11-15(3)10-18(12-19)6-5-9-26/h10-12,14,17,26H,7-9,13H2,1-4H3,(H,25,28)
InChIKeyPPENEXRCHNXRDU-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.64
Rot. Bonds5

About 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one

5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one (PubChem CID 44611467) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
PubChem CID44611467
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
SMILESCc1cc(C#CCO)cc(C(=O)c2c(CC3CC3)c(C)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C24H27NO3/c1-14(2)21-22(20(13-17-7-8-17)16(4)25-24(21)28)23(27)19-11-15(3)10-18(12-19)6-5-9-26/h10-12,14,17,26H,7-9,13H2,1-4H3,(H,25,28)
InChIKeyPPENEXRCHNXRDU-UHFFFAOYSA-N
XLogP3.64
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one (CID 44611467) is 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one is Cc1cc(C#CCO)cc(C(=O)c2c(CC3CC3)c(C)[nH]c(=O)c2C(C)C)c1.
What is the InChIKey of 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The InChIKey is PPENEXRCHNXRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-14(2)21-22(20(13-17-7-8-17)16(4)25-24(21)28)23(27)19-11-15(3)10-18(12-19)6-5-9-26/h10-12,14,17,26H,7-9,13H2,1-4H3,(H,25,28).
What are the key properties of 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one has a molecular weight of 377.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-4-[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 44611467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).