(3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide

C26H36N5O+ — CID 7306959

IUPAC(3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide
SMILESCc1cccn2c([C@@H](CC(=O)NCC[NH+]3CCCCC3)c3ccc(N(C)C)cc3)cnc12
InChIInChI=1S/C26H35N5O/c1-20-8-7-16-31-24(19-28-26(20)31)23(21-9-11-22(12-10-21)29(2)3)18-25(32)27-13-17-30-14-5-4-6-15-30/h7-12,16,19,23H,4-6,13-15,17-18H2,1-3H3,(H,27,32)/p+1/t23-/m0/s1
InChIKeyDYMSWMRHDAPOFD-QHCPKHFHSA-O
MW434.61 g/mol
LogP2.42
Rot. Bonds8

About (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide

(3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide (PubChem CID 7306959) has the molecular formula C26H36N5O+ and a molecular weight of 434.61 g/mol. Its IUPAC name is (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide
PubChem CID7306959
Molecular FormulaC26H36N5O+
Molecular Weight434.61 g/mol
Exact Mass434.29
IUPAC Name(3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide
SMILESCc1cccn2c([C@@H](CC(=O)NCC[NH+]3CCCCC3)c3ccc(N(C)C)cc3)cnc12
InChIInChI=1S/C26H35N5O/c1-20-8-7-16-31-24(19-28-26(20)31)23(21-9-11-22(12-10-21)29(2)3)18-25(32)27-13-17-30-14-5-4-6-15-30/h7-12,16,19,23H,4-6,13-15,17-18H2,1-3H3,(H,27,32)/p+1/t23-/m0/s1
InChIKeyDYMSWMRHDAPOFD-QHCPKHFHSA-O
XLogP2.42
TPSA54.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 7306960
3-[4-(dimethylamino)phenyl]-N-(3-methylbutyl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 42783718
N-butyl-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 3644707
3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-methylpropyl)propanamide
CID 42783722
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 5072076
(3S)-N-butyl-3-(3-methoxyphenyl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 7332062
(3S)-3-(3-methoxyphenyl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-phenylethyl)propanamide
CID 7115600
N-cyclohexyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-(2-methylphenyl)propanamide
CID 4147346
3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-(2-methylphenyl)-N-propan-2-ylpropanamide
CID 42783552
N-hexyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 5050639
N-cyclohexyl-3-(3-methoxyphenyl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 4145383
3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-(2-methylphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 42783565

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide?
The IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide (CID 7306959) is (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide?
The canonical SMILES for (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide is Cc1cccn2c([C@@H](CC(=O)NCC[NH+]3CCCCC3)c3ccc(N(C)C)cc3)cnc12.
What is the InChIKey of (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide?
The InChIKey is DYMSWMRHDAPOFD-QHCPKHFHSA-O. The full InChI is InChI=1S/C26H35N5O/c1-20-8-7-16-31-24(19-28-26(20)31)23(21-9-11-22(12-10-21)29(2)3)18-25(32)27-13-17-30-14-5-4-6-15-30/h7-12,16,19,23H,4-6,13-15,17-18H2,1-3H3,(H,27,32)/p+1/t23-/m0/s1.
What are the key properties of (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide?
(3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide has a molecular weight of 434.61 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2-piperidin-1-ium-1-ylethyl)propanamide is sourced from PubChem (CID 7306959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).