1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one

C22H29N3O — CID 166907020

IUPAC1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one
SMILESC/C=C\Nc1cc(C2=CC=C(C3CCN(C)CC3)C=CC2)cn(C)c1=O
InChIInChI=1S/C22H29N3O/c1-4-12-23-21-15-20(16-25(3)22(21)26)18-7-5-6-17(8-9-18)19-10-13-24(2)14-11-19/h4-6,8-9,12,15-16,19,23H,7,10-11,13-14H2,1-3H3/b12-4-
InChIKeyVXGHWDCCOQKVEY-QCDXTXTGSA-N
MW351.49 g/mol
LogP3.94
Rot. Bonds4

About 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one

1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one (PubChem CID 166907020) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one
PubChem CID166907020
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one
SMILESC/C=C\Nc1cc(C2=CC=C(C3CCN(C)CC3)C=CC2)cn(C)c1=O
InChIInChI=1S/C22H29N3O/c1-4-12-23-21-15-20(16-25(3)22(21)26)18-7-5-6-17(8-9-18)19-10-13-24(2)14-11-19/h4-6,8-9,12,15-16,19,23H,7,10-11,13-14H2,1-3H3/b12-4-
InChIKeyVXGHWDCCOQKVEY-QCDXTXTGSA-N
XLogP3.94
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one?
The IUPAC name of 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one (CID 166907020) is 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one is C/C=C\Nc1cc(C2=CC=C(C3CCN(C)CC3)C=CC2)cn(C)c1=O.
What is the InChIKey of 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one?
The InChIKey is VXGHWDCCOQKVEY-QCDXTXTGSA-N. The full InChI is InChI=1S/C22H29N3O/c1-4-12-23-21-15-20(16-25(3)22(21)26)18-7-5-6-17(8-9-18)19-10-13-24(2)14-11-19/h4-6,8-9,12,15-16,19,23H,7,10-11,13-14H2,1-3H3/b12-4-.
What are the key properties of 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one?
1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one has a molecular weight of 351.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(1-methylpiperidin-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-[[(Z)-prop-1-enyl]amino]pyridin-2-one is sourced from PubChem (CID 166907020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).