6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide

C26H29N5O2 — CID 146207327

IUPAC6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide
SMILES[H]/N=C/C(=C\N)c1ccc2cnc(C(=O)NC(CN3CCCC3)c3cccc(OC)c3)cc2c1
InChIInChI=1S/C26H29N5O2/c1-33-23-6-4-5-19(12-23)25(17-31-9-2-3-10-31)30-26(32)24-13-21-11-18(22(14-27)15-28)7-8-20(21)16-29-24/h4-8,11-16,25,27H,2-3,9-10,17,28H2,1H3,(H,30,32)/b22-15+,27-14+
InChIKeyDRCGTEHMSBEJOF-RPBSHIFTSA-N
MW443.55 g/mol
LogP3.76
Rot. Bonds8

About 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide

6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide (PubChem CID 146207327) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide
PubChem CID146207327
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide
SMILES[H]/N=C/C(=C\N)c1ccc2cnc(C(=O)NC(CN3CCCC3)c3cccc(OC)c3)cc2c1
InChIInChI=1S/C26H29N5O2/c1-33-23-6-4-5-19(12-23)25(17-31-9-2-3-10-31)30-26(32)24-13-21-11-18(22(14-27)15-28)7-8-20(21)16-29-24/h4-8,11-16,25,27H,2-3,9-10,17,28H2,1H3,(H,30,32)/b22-15+,27-14+
InChIKeyDRCGTEHMSBEJOF-RPBSHIFTSA-N
XLogP3.76
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide
CID 146207311
N-[1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiadiazole-4-carboxamide
CID 75499965
5-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]pyrazine-2-carboxamide
CID 95595921
N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[ethyl(2-methoxyethyl)amino]-2-(3-methoxyphenyl)acetamide
CID 137432702
N-[1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]imidazo[1,2-a]pyridine-5-carboxamide
CID 139000639
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one
CID 164572465
3-(4-amino-3-methanimidoylphenyl)-N-[2-amino-1-(3-methoxyphenyl)ethyl]benzamide
CID 146209145
N-[1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carboxamide
CID 170599014
1-[2-amino-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 16786895
tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 163503482
N-(3-methoxyphenyl)isoquinoline-3-carboxamide
CID 110859992
N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-2H-indazol-5-yl)cyclopropane-1-carboxamide
CID 66685314

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide?
The IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide (CID 146207327) is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide?
The canonical SMILES for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide is [H]/N=C/C(=C\N)c1ccc2cnc(C(=O)NC(CN3CCCC3)c3cccc(OC)c3)cc2c1.
What is the InChIKey of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide?
The InChIKey is DRCGTEHMSBEJOF-RPBSHIFTSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-33-23-6-4-5-19(12-23)25(17-31-9-2-3-10-31)30-26(32)24-13-21-11-18(22(14-27)15-28)7-8-20(21)16-29-24/h4-8,11-16,25,27H,2-3,9-10,17,28H2,1H3,(H,30,32)/b22-15+,27-14+.
What are the key properties of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide?
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 146207327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).