(E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide

C27H31N3O2 — CID 10365353

IUPAC(E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C=C/c1ccc(Cc2nccc3cc(OCCN4CCCC4)ccc23)cc1
InChIInChI=1S/C27H31N3O2/c1-29(2)27(31)12-9-21-5-7-22(8-6-21)19-26-25-11-10-24(20-23(25)13-14-28-26)32-18-17-30-15-3-4-16-30/h5-14,20H,3-4,15-19H2,1-2H3/b12-9+
InChIKeyJNUNOIZIJNDQID-FMIVXFBMSA-N
MW429.56 g/mol
LogP4.40
Rot. Bonds8

About (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide

(E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 10365353) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID10365353
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C=C/c1ccc(Cc2nccc3cc(OCCN4CCCC4)ccc23)cc1
InChIInChI=1S/C27H31N3O2/c1-29(2)27(31)12-9-21-5-7-22(8-6-21)19-26-25-11-10-24(20-23(25)13-14-28-26)32-18-17-30-15-3-4-16-30/h5-14,20H,3-4,15-19H2,1-2H3/b12-9+
InChIKeyJNUNOIZIJNDQID-FMIVXFBMSA-N
XLogP4.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 155564123
2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine
CID 59715592
N-[4-(5-formylnaphthalen-2-yl)oxy-2-pyridinyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide;N-methylmethanamine
CID 145351744
4-[[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]methyl]benzamide
CID 91116090
N,4-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]quinoline-6-carboxamide
CID 154757536
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide
CID 159336033
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567216

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide (CID 10365353) is (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide is CN(C)C(=O)/C=C/c1ccc(Cc2nccc3cc(OCCN4CCCC4)ccc23)cc1.
What is the InChIKey of (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is JNUNOIZIJNDQID-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-29(2)27(31)12-9-21-5-7-22(8-6-21)19-26-25-11-10-24(20-23(25)13-14-28-26)32-18-17-30-15-3-4-16-30/h5-14,20H,3-4,15-19H2,1-2H3/b12-9+.
What are the key properties of (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 429.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 10365353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).