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

C28H36N6 — CID 164561430

IUPAC5-[(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
SMILESCCCN1CC[C@H](Nc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C34CC(C3)C4)cn2)C1
InChIInChI=1S/C28H36N6/c1-3-9-33-10-8-20(17-33)31-25-16-29-24(15-30-25)27-26-22(21-6-4-5-7-23(21)32-26)11-18(2)34(27)28-12-19(13-28)14-28/h4-7,15-16,18-20,27,32H,3,8-14,17H2,1-2H3,(H,30,31)/t18-,19?,20+,27-,28?/m1/s1
InChIKeyMJNKKCLYQFSUJZ-XWDOHHGLSA-N
MW456.64 g/mol
LogP4.74
Rot. Bonds6

About 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

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 (PubChem CID 164561430) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID164561430
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name5-[(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
SMILESCCCN1CC[C@H](Nc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C34CC(C3)C4)cn2)C1
InChIInChI=1S/C28H36N6/c1-3-9-33-10-8-20(17-33)31-25-16-29-24(15-30-25)27-26-22(21-6-4-5-7-23(21)32-26)11-18(2)34(27)28-12-19(13-28)14-28/h4-7,15-16,18-20,27,32H,3,8-14,17H2,1-2H3,(H,30,31)/t18-,19?,20+,27-,28?/m1/s1
InChIKeyMJNKKCLYQFSUJZ-XWDOHHGLSA-N
XLogP4.74
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CC[C@H](Nc2cnc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C34CC(C3)C4)cn2)C1.
What is the InChIKey of 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?
The InChIKey is MJNKKCLYQFSUJZ-XWDOHHGLSA-N. The full InChI is InChI=1S/C28H36N6/c1-3-9-33-10-8-20(17-33)31-25-16-29-24(15-30-25)27-26-22(21-6-4-5-7-23(21)32-26)11-18(2)34(27)28-12-19(13-28)14-28/h4-7,15-16,18-20,27,32H,3,8-14,17H2,1-2H3,(H,30,31)/t18-,19?,20+,27-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.64 g/mol, XLogP of 4.74, 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-(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 is sourced from PubChem (CID 164561430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).