1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one

C25H31N5O — CID 155667090

IUPAC1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c3ccc(-c4ccccn4)cc3nn2CCCN(C)C)CC1
InChIInChI=1S/C25H31N5O/c1-4-24(31)29-16-11-19(12-17-29)25-21-10-9-20(22-8-5-6-13-26-22)18-23(21)27-30(25)15-7-14-28(2)3/h4-6,8-10,13,18-19H,1,7,11-12,14-17H2,2-3H3
InChIKeyQRLOEXSCBWKUEZ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.94
Rot. Bonds7

About 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155667090) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155667090
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c3ccc(-c4ccccn4)cc3nn2CCCN(C)C)CC1
InChIInChI=1S/C25H31N5O/c1-4-24(31)29-16-11-19(12-17-29)25-21-10-9-20(22-8-5-6-13-26-22)18-23(21)27-30(25)15-7-14-28(2)3/h4-6,8-10,13,18-19H,1,7,11-12,14-17H2,2-3H3
InChIKeyQRLOEXSCBWKUEZ-UHFFFAOYSA-N
XLogP3.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 155667090) is 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c3ccc(-c4ccccn4)cc3nn2CCCN(C)C)CC1.
What is the InChIKey of 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QRLOEXSCBWKUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-4-24(31)29-16-11-19(12-17-29)25-21-10-9-20(22-8-5-6-13-26-22)18-23(21)27-30(25)15-7-14-28(2)3/h4-6,8-10,13,18-19H,1,7,11-12,14-17H2,2-3H3.
What are the key properties of 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 417.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(dimethylamino)propyl]-6-pyridin-2-ylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155667090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).