5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine

C26H34N6 — CID 167072866

IUPAC5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(N[C@H]2CCN(CCC)C2)cn1
InChIInChI=1S/C26H34N6/c1-3-5-13-32-15-11-21-20-8-6-7-9-22(20)30-25(21)26(32)23-16-28-24(17-27-23)29-19-10-14-31(18-19)12-4-2/h3,6-9,16-17,19,26,30H,1,4-5,10-15,18H2,2H3,(H,28,29)/t19-,26+/m0/s1
InChIKeyKHVYHNAVOVJHDP-AFMDSPMNSA-N
MW430.60 g/mol
LogP4.38
Rot. Bonds8

About 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine

5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine (PubChem CID 167072866) has the molecular formula C26H34N6 and a molecular weight of 430.60 g/mol. Its IUPAC name is 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
PubChem CID167072866
Molecular FormulaC26H34N6
Molecular Weight430.60 g/mol
Exact Mass430.28
IUPAC Name5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(N[C@H]2CCN(CCC)C2)cn1
InChIInChI=1S/C26H34N6/c1-3-5-13-32-15-11-21-20-8-6-7-9-22(20)30-25(21)26(32)23-16-28-24(17-27-23)29-19-10-14-31(18-19)12-4-2/h3,6-9,16-17,19,26,30H,1,4-5,10-15,18H2,2H3,(H,28,29)/t19-,26+/m0/s1
InChIKeyKHVYHNAVOVJHDP-AFMDSPMNSA-N
XLogP4.38
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 167072748
5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 164561430
5-[(1S,3R)-2-(2-bicyclo[3.1.1]heptanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 164561341
1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561440
N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
CID 167072875
N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
CID 164561517
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029
6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 170365495
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
2-(1H-benzimidazol-2-yl)-N-[(3R)-1-propylpyrrolidin-3-yl]acetamide
CID 126452336

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine?
The IUPAC name of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine (CID 167072866) is 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine?
The canonical SMILES for 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine is C=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(N[C@H]2CCN(CCC)C2)cn1.
What is the InChIKey of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine?
The InChIKey is KHVYHNAVOVJHDP-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H34N6/c1-3-5-13-32-15-11-21-20-8-6-7-9-22(20)30-25(21)26(32)23-16-28-24(17-27-23)29-19-10-14-31(18-19)12-4-2/h3,6-9,16-17,19,26,30H,1,4-5,10-15,18H2,2H3,(H,28,29)/t19-,26+/m0/s1.
What are the key properties of 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine?
5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine has a molecular weight of 430.60 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine is sourced from PubChem (CID 167072866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).