(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen

C30H43N5O — CID 145362968

IUPAC(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen
SMILESCCCN(C)C1CCN(Cc2ccc3nc(NC(=O)/C(C)=C(\C)NC4=CC=CCC4)ccc3c2)CC1.[H][H]
InChIInChI=1S/C30H41N5O.H2/c1-5-17-34(4)27-15-18-35(19-16-27)21-24-11-13-28-25(20-24)12-14-29(32-28)33-30(36)22(2)23(3)31-26-9-7-6-8-10-26;/h6-7,9,11-14,20,27,31H,5,8,10,15-19,21H2,1-4H3,(H,32,33,36);1H/b23-22+;
InChIKeyKEEPYFDYLSRNDX-PGCQSHBKSA-N
MW489.71 g/mol
LogP5.84
Rot. Bonds9

About (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen

(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen (PubChem CID 145362968) has the molecular formula C30H43N5O and a molecular weight of 489.71 g/mol. Its IUPAC name is (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen.

Molecular Properties

Compound Name(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen
PubChem CID145362968
Molecular FormulaC30H43N5O
Molecular Weight489.71 g/mol
Exact Mass489.35
IUPAC Name(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen
SMILESCCCN(C)C1CCN(Cc2ccc3nc(NC(=O)/C(C)=C(\C)NC4=CC=CCC4)ccc3c2)CC1.[H][H]
InChIInChI=1S/C30H41N5O.H2/c1-5-17-34(4)27-15-18-35(19-16-27)21-24-11-13-28-25(20-24)12-14-29(32-28)33-30(36)22(2)23(3)31-26-9-7-6-8-10-26;/h6-7,9,11-14,20,27,31H,5,8,10,15-19,21H2,1-4H3,(H,32,33,36);1H/b23-22+;
InChIKeyKEEPYFDYLSRNDX-PGCQSHBKSA-N
XLogP5.84
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen?
The IUPAC name of (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen (CID 145362968) is (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen.
What is the SMILES notation for (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen?
The canonical SMILES for (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen is CCCN(C)C1CCN(Cc2ccc3nc(NC(=O)/C(C)=C(\C)NC4=CC=CCC4)ccc3c2)CC1.[H][H].
What is the InChIKey of (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen?
The InChIKey is KEEPYFDYLSRNDX-PGCQSHBKSA-N. The full InChI is InChI=1S/C30H41N5O.H2/c1-5-17-34(4)27-15-18-35(19-16-27)21-24-11-13-28-25(20-24)12-14-29(32-28)33-30(36)22(2)23(3)31-26-9-7-6-8-10-26;/h6-7,9,11-14,20,27,31H,5,8,10,15-19,21H2,1-4H3,(H,32,33,36);1H/b23-22+;.
What are the key properties of (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen?
(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen has a molecular weight of 489.71 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methyl-N-[6-[[4-[methyl(propyl)amino]piperidin-1-yl]methyl]quinolin-2-yl]but-2-enamide;molecular hydrogen is sourced from PubChem (CID 145362968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).