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

C30H40N6 — CID 164561341

IUPAC5-[(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
SMILESCCCN1CC[C@H](Nc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C3CCC4CC3C4)cn2)C1
InChIInChI=1S/C30H40N6/c1-3-11-35-12-10-22(18-35)33-28-17-31-26(16-32-28)30-29-24(23-6-4-5-7-25(23)34-29)13-19(2)36(30)27-9-8-20-14-21(27)15-20/h4-7,16-17,19-22,27,30,34H,3,8-15,18H2,1-2H3,(H,32,33)/t19-,20?,21?,22+,27?,30-/m1/s1
InChIKeyURQJZHDTUKDRQW-NFUQBHTKSA-N
MW484.69 g/mol
LogP5.38
Rot. Bonds6

About 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

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 (PubChem CID 164561341) has the molecular formula C30H40N6 and a molecular weight of 484.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID164561341
Molecular FormulaC30H40N6
Molecular Weight484.69 g/mol
Exact Mass484.33
IUPAC Name5-[(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
SMILESCCCN1CC[C@H](Nc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C3CCC4CC3C4)cn2)C1
InChIInChI=1S/C30H40N6/c1-3-11-35-12-10-22(18-35)33-28-17-31-26(16-32-28)30-29-24(23-6-4-5-7-25(23)34-29)13-19(2)36(30)27-9-8-20-14-21(27)15-20/h4-7,16-17,19-22,27,30,34H,3,8-15,18H2,1-2H3,(H,32,33)/t19-,20?,21?,22+,27?,30-/m1/s1
InChIKeyURQJZHDTUKDRQW-NFUQBHTKSA-N
XLogP5.38
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CC[C@H](Nc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C3CCC4CC3C4)cn2)C1.
What is the InChIKey of 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?
The InChIKey is URQJZHDTUKDRQW-NFUQBHTKSA-N. The full InChI is InChI=1S/C30H40N6/c1-3-11-35-12-10-22(18-35)33-28-17-31-26(16-32-28)30-29-24(23-6-4-5-7-25(23)34-29)13-19(2)36(30)27-9-8-20-14-21(27)15-20/h4-7,16-17,19-22,27,30,34H,3,8-15,18H2,1-2H3,(H,32,33)/t19-,20?,21?,22+,27?,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.69 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164561341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).