N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide

C25H28N6O5 — CID 6177910

IUPACN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)c(C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])o3)CC2)n1
InChIInChI=1S/C25H28N6O5/c1-18-3-6-21(25(33)27-11-2-13-29-16-12-26-17-29)24(28-18)19-9-14-30(15-10-19)22(32)7-4-20-5-8-23(36-20)31(34)35/h3-8,12,16-17,19H,2,9-11,13-15H2,1H3,(H,27,33)/b7-4+
InChIKeyMPCQGOPAMHLOMW-QPJJXVBHSA-N
MW492.54 g/mol
LogP3.33
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide

N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 6177910) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID6177910
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC NameN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)c(C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])o3)CC2)n1
InChIInChI=1S/C25H28N6O5/c1-18-3-6-21(25(33)27-11-2-13-29-16-12-26-17-29)24(28-18)19-9-14-30(15-10-19)22(32)7-4-20-5-8-23(36-20)31(34)35/h3-8,12,16-17,19H,2,9-11,13-15H2,1H3,(H,27,33)/b7-4+
InChIKeyMPCQGOPAMHLOMW-QPJJXVBHSA-N
XLogP3.33
TPSA136.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 4994763
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(2-methyl-5-nitrobenzoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3787919
N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 6298335
2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 3470783
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(pent-3-enoylamino)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3310878
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3789960
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 3596851
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(1-methylindol-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 5010235
2-[1-[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 74229207
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 3804624
2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 6116627
6-methyl-N-(2-thiophen-2-ylethyl)-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3804895

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide (CID 6177910) is N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide is Cc1ccc(C(=O)NCCCn2ccnc2)c(C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])o3)CC2)n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is MPCQGOPAMHLOMW-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-18-3-6-21(25(33)27-11-2-13-29-16-12-26-17-29)24(28-18)19-9-14-30(15-10-19)22(32)7-4-20-5-8-23(36-20)31(34)35/h3-8,12,16-17,19H,2,9-11,13-15H2,1H3,(H,27,33)/b7-4+.
What are the key properties of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 6177910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).