(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

C30H41N5O — CID 145362969

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
SMILESCCCN(C)C1CCN(Cc2ccc3nc(NC(=O)/C(C)=C(\C)NC4=CC=CCC4)ccc3c2)CC1
InChIInChI=1S/C30H41N5O/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)/b23-22+
InChIKeyNTSSONHVAXUTIC-GHVJWSGMSA-N
MW487.69 g/mol
LogP5.60
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

(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 (PubChem CID 145362969) has the molecular formula C30H41N5O and a molecular weight of 487.69 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 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
PubChem CID145362969
Molecular FormulaC30H41N5O
Molecular Weight487.69 g/mol
Exact Mass487.33
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
SMILESCCCN(C)C1CCN(Cc2ccc3nc(NC(=O)/C(C)=C(\C)NC4=CC=CCC4)ccc3c2)CC1
InChIInChI=1S/C30H41N5O/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)/b23-22+
InChIKeyNTSSONHVAXUTIC-GHVJWSGMSA-N
XLogP5.60
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.60
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?
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 (CID 145362969) 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.
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?
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 is CCCN(C)C1CCN(Cc2ccc3nc(NC(=O)/C(C)=C(\C)NC4=CC=CCC4)ccc3c2)CC1.
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?
The InChIKey is NTSSONHVAXUTIC-GHVJWSGMSA-N. The full InChI is InChI=1S/C30H41N5O/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)/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?
(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 has a molecular weight of 487.69 g/mol, XLogP of 5.60, 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 is sourced from PubChem (CID 145362969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).