N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane

C32H56N4O — CID 178017834

IUPACN-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane
SMILESC=C(/C=c1/c(C2CCN(CC3CCCC3)CC2)ncc/c1=C/CC)NC1CCN(C)CC1.CCC.CO
InChIInChI=1S/C28H44N4.C3H8.CH4O/c1-4-7-24-10-15-29-28(25-11-18-32(19-12-25)21-23-8-5-6-9-23)27(24)20-22(2)30-26-13-16-31(3)17-14-26;1-3-2;1-2/h7,10,15,20,23,25-26,30H,2,4-6,8-9,11-14,16-19,21H2,1,3H3;3H2,1-2H3;2H,1H3/b24-7-,27-20+;;
InChIKeyMEJKAKSVLSGITF-HSMBWVQFSA-N
MW512.83 g/mol
LogP4.64
Rot. Bonds7

About N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane

N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane (PubChem CID 178017834) has the molecular formula C32H56N4O and a molecular weight of 512.83 g/mol. Its IUPAC name is N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane.

Molecular Properties

Compound NameN-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane
PubChem CID178017834
Molecular FormulaC32H56N4O
Molecular Weight512.83 g/mol
Exact Mass512.45
IUPAC NameN-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane
SMILESC=C(/C=c1/c(C2CCN(CC3CCCC3)CC2)ncc/c1=C/CC)NC1CCN(C)CC1.CCC.CO
InChIInChI=1S/C28H44N4.C3H8.CH4O/c1-4-7-24-10-15-29-28(25-11-18-32(19-12-25)21-23-8-5-6-9-23)27(24)20-22(2)30-26-13-16-31(3)17-14-26;1-3-2;1-2/h7,10,15,20,23,25-26,30H,2,4-6,8-9,11-14,16-19,21H2,1,3H3;3H2,1-2H3;2H,1H3/b24-7-,27-20+;;
InChIKeyMEJKAKSVLSGITF-HSMBWVQFSA-N
XLogP4.64
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane?
The IUPAC name of N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane (CID 178017834) is N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane.
What is the SMILES notation for N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane?
The canonical SMILES for N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane is C=C(/C=c1/c(C2CCN(CC3CCCC3)CC2)ncc/c1=C/CC)NC1CCN(C)CC1.CCC.CO.
What is the InChIKey of N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane?
The InChIKey is MEJKAKSVLSGITF-HSMBWVQFSA-N. The full InChI is InChI=1S/C28H44N4.C3H8.CH4O/c1-4-7-24-10-15-29-28(25-11-18-32(19-12-25)21-23-8-5-6-9-23)27(24)20-22(2)30-26-13-16-31(3)17-14-26;1-3-2;1-2/h7,10,15,20,23,25-26,30H,2,4-6,8-9,11-14,16-19,21H2,1,3H3;3H2,1-2H3;2H,1H3/b24-7-,27-20+;;.
What are the key properties of N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane?
N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane has a molecular weight of 512.83 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane is sourced from PubChem (CID 178017834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).