4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine

C34H51N5 — CID 167066038

IUPAC4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine
SMILESC=CCC/C(C)=C/N1C=C(NC(=C)C2=CCC(C(/C=C\C)=C/C(=C)C)N2C)C(N2CCC(CN)CC2)=CC1C
InChIInChI=1S/C34H51N5/c1-9-11-13-26(5)23-39-24-31(34(21-27(39)6)38-18-16-29(22-35)17-19-38)36-28(7)32-14-15-33(37(32)8)30(12-10-2)20-25(3)4/h9-10,12,14,20-21,23-24,27,29,33,36H,1,3,7,11,13,15-19,22,35H2,2,4-6,8H3/b12-10-,26-23+,30-20+
InChIKeyCSYGEWVOBSKNGH-JNMKRZPKSA-N
MW529.82 g/mol
LogP6.73
Rot. Bonds12

About 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine

4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine (PubChem CID 167066038) has the molecular formula C34H51N5 and a molecular weight of 529.82 g/mol. Its IUPAC name is 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine.

Molecular Properties

Compound Name4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine
PubChem CID167066038
Molecular FormulaC34H51N5
Molecular Weight529.82 g/mol
Exact Mass529.41
IUPAC Name4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine
SMILESC=CCC/C(C)=C/N1C=C(NC(=C)C2=CCC(C(/C=C\C)=C/C(=C)C)N2C)C(N2CCC(CN)CC2)=CC1C
InChIInChI=1S/C34H51N5/c1-9-11-13-26(5)23-39-24-31(34(21-27(39)6)38-18-16-29(22-35)17-19-38)36-28(7)32-14-15-33(37(32)8)30(12-10-2)20-25(3)4/h9-10,12,14,20-21,23-24,27,29,33,36H,1,3,7,11,13,15-19,22,35H2,2,4-6,8H3/b12-10-,26-23+,30-20+
InChIKeyCSYGEWVOBSKNGH-JNMKRZPKSA-N
XLogP6.73
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.82
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine?
The IUPAC name of 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine (CID 167066038) is 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine.
What is the SMILES notation for 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine?
The canonical SMILES for 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine is C=CCC/C(C)=C/N1C=C(NC(=C)C2=CCC(C(/C=C\C)=C/C(=C)C)N2C)C(N2CCC(CN)CC2)=CC1C.
What is the InChIKey of 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine?
The InChIKey is CSYGEWVOBSKNGH-JNMKRZPKSA-N. The full InChI is InChI=1S/C34H51N5/c1-9-11-13-26(5)23-39-24-31(34(21-27(39)6)38-18-16-29(22-35)17-19-38)36-28(7)32-14-15-33(37(32)8)30(12-10-2)20-25(3)4/h9-10,12,14,20-21,23-24,27,29,33,36H,1,3,7,11,13,15-19,22,35H2,2,4-6,8H3/b12-10-,26-23+,30-20+.
What are the key properties of 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine?
4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine has a molecular weight of 529.82 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine is sourced from PubChem (CID 167066038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).