[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane

C53H82N10O4 — CID 145470719

IUPAC[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane
SMILESCCC(C)C.CON=C(c1cccn1C)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.Nc1cc(CN2CCC(C(=O)N3CCC(C(=O)C4CCCCC4)CC3)CC2)ccn1
InChIInChI=1S/C24H34N6O2.C24H36N4O2.C5H12/c1-28-11-3-4-21(28)23(27-32-2)19-8-14-30(15-9-19)24(31)20-6-12-29(13-7-20)17-18-5-10-26-22(25)16-18;25-22-16-18(6-11-26-22)17-27-12-7-21(8-13-27)24(30)28-14-9-20(10-15-28)23(29)19-4-2-1-3-5-19;1-4-5(2)3/h3-5,10-11,16,19-20H,6-9,12-15,17H2,1-2H3,(H2,25,26);6,11,16,19-21H,1-5,7-10,12-15,17H2,(H2,25,26);5H,4H2,1-3H3
InChIKeyAGPMMRSZTSYYSV-UHFFFAOYSA-N
MW923.30 g/mol
LogP7.82
Rot. Bonds12

About [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane

[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane (PubChem CID 145470719) has the molecular formula C53H82N10O4 and a molecular weight of 923.30 g/mol. Its IUPAC name is [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane.

Molecular Properties

Compound Name[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane
PubChem CID145470719
Molecular FormulaC53H82N10O4
Molecular Weight923.30 g/mol
Exact Mass922.65
IUPAC Name[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane
SMILESCCC(C)C.CON=C(c1cccn1C)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.Nc1cc(CN2CCC(C(=O)N3CCC(C(=O)C4CCCCC4)CC3)CC2)ccn1
InChIInChI=1S/C24H34N6O2.C24H36N4O2.C5H12/c1-28-11-3-4-21(28)23(27-32-2)19-8-14-30(15-9-19)24(31)20-6-12-29(13-7-20)17-18-5-10-26-22(25)16-18;25-22-16-18(6-11-26-22)17-27-12-7-21(8-13-27)24(30)28-14-9-20(10-15-28)23(29)19-4-2-1-3-5-19;1-4-5(2)3/h3-5,10-11,16,19-20H,6-9,12-15,17H2,1-2H3,(H2,25,26);6,11,16,19-21H,1-5,7-10,12-15,17H2,(H2,25,26);5H,4H2,1-3H3
InChIKeyAGPMMRSZTSYYSV-UHFFFAOYSA-N
XLogP7.82
TPSA168.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.30
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane?
The IUPAC name of [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane (CID 145470719) is [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane.
What is the SMILES notation for [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane?
The canonical SMILES for [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane is CCC(C)C.CON=C(c1cccn1C)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.Nc1cc(CN2CCC(C(=O)N3CCC(C(=O)C4CCCCC4)CC3)CC2)ccn1.
What is the InChIKey of [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane?
The InChIKey is AGPMMRSZTSYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.C24H36N4O2.C5H12/c1-28-11-3-4-21(28)23(27-32-2)19-8-14-30(15-9-19)24(31)20-6-12-29(13-7-20)17-18-5-10-26-22(25)16-18;25-22-16-18(6-11-26-22)17-27-12-7-21(8-13-27)24(30)28-14-9-20(10-15-28)23(29)19-4-2-1-3-5-19;1-4-5(2)3/h3-5,10-11,16,19-20H,6-9,12-15,17H2,1-2H3,(H2,25,26);6,11,16,19-21H,1-5,7-10,12-15,17H2,(H2,25,26);5H,4H2,1-3H3.
What are the key properties of [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane?
[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane has a molecular weight of 923.30 g/mol, XLogP of 7.82, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-cyclohexylmethanone;[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(1-methylpyrrol-2-yl)carbonimidoyl]piperidin-1-yl]methanone;2-methylbutane is sourced from PubChem (CID 145470719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).