3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one

C24H31N5O3 — CID 123277773

IUPAC3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one
SMILESCOc1ccnc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)C=CCN(C)C)C3)c2)c1
InChIInChI=1S/C24H31N5O3/c1-27(2)10-4-5-23(30)28-15-19(16-28)29(14-17-6-7-17)22-11-18(13-26-24(22)31)21-12-20(32-3)8-9-25-21/h4-5,8-9,11-13,17,19H,6-7,10,14-16H2,1-3H3,(H,26,31)
InChIKeyIIMSDQFCYCLXKW-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.99
Rot. Bonds9

About 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one

3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one (PubChem CID 123277773) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one
PubChem CID123277773
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one
SMILESCOc1ccnc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)C=CCN(C)C)C3)c2)c1
InChIInChI=1S/C24H31N5O3/c1-27(2)10-4-5-23(30)28-15-19(16-28)29(14-17-6-7-17)22-11-18(13-26-24(22)31)21-12-20(32-3)8-9-25-21/h4-5,8-9,11-13,17,19H,6-7,10,14-16H2,1-3H3,(H,26,31)
InChIKeyIIMSDQFCYCLXKW-UHFFFAOYSA-N
XLogP1.99
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one (CID 123277773) is 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one is COc1ccnc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)C=CCN(C)C)C3)c2)c1.
What is the InChIKey of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one?
The InChIKey is IIMSDQFCYCLXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-27(2)10-4-5-23(30)28-15-19(16-28)29(14-17-6-7-17)22-11-18(13-26-24(22)31)21-12-20(32-3)8-9-25-21/h4-5,8-9,11-13,17,19H,6-7,10,14-16H2,1-3H3,(H,26,31).
What are the key properties of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one?
3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one has a molecular weight of 437.54 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 123277773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).