2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine

C25H29N5O — CID 143919541

IUPAC2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine
SMILESCN.O=CCn1ccc2ccc(CN3CC[C@@H](Nc4cccc5cnccc45)C3)cc21
InChIInChI=1S/C24H24N4O.CH5N/c29-13-12-28-11-7-19-5-4-18(14-24(19)28)16-27-10-8-21(17-27)26-23-3-1-2-20-15-25-9-6-22(20)23;1-2/h1-7,9,11,13-15,21,26H,8,10,12,16-17H2;2H2,1H3/t21-;/m1./s1
InChIKeyJGXNOVIAOSQEKY-ZMBIFBSDSA-N
MW415.54 g/mol
LogP3.65
Rot. Bonds6

About 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine

2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine (PubChem CID 143919541) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine.

Molecular Properties

Compound Name2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine
PubChem CID143919541
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine
SMILESCN.O=CCn1ccc2ccc(CN3CC[C@@H](Nc4cccc5cnccc45)C3)cc21
InChIInChI=1S/C24H24N4O.CH5N/c29-13-12-28-11-7-19-5-4-18(14-24(19)28)16-27-10-8-21(17-27)26-23-3-1-2-20-15-25-9-6-22(20)23;1-2/h1-7,9,11,13-15,21,26H,8,10,12,16-17H2;2H2,1H3/t21-;/m1./s1
InChIKeyJGXNOVIAOSQEKY-ZMBIFBSDSA-N
XLogP3.65
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde
CID 143919542
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 68816511
N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
CID 58024882
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine?
The IUPAC name of 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine (CID 143919541) is 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine.
What is the SMILES notation for 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine?
The canonical SMILES for 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine is CN.O=CCn1ccc2ccc(CN3CC[C@@H](Nc4cccc5cnccc45)C3)cc21.
What is the InChIKey of 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine?
The InChIKey is JGXNOVIAOSQEKY-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H24N4O.CH5N/c29-13-12-28-11-7-19-5-4-18(14-24(19)28)16-27-10-8-21(17-27)26-23-3-1-2-20-15-25-9-6-22(20)23;1-2/h1-7,9,11,13-15,21,26H,8,10,12,16-17H2;2H2,1H3/t21-;/m1./s1.
What are the key properties of 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine?
2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine has a molecular weight of 415.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine is sourced from PubChem (CID 143919541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).