3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile

C22H24N8 — CID 163408789

IUPAC3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile
SMILESCC(C)Nc1c(-c2cn(C3CCNCC3)nn2)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C22H24N8/c1-13(2)26-21-17(19-12-30(29-28-19)15-5-7-24-8-6-15)11-25-20-16-4-3-14(10-23)9-18(16)27-22(20)21/h3-4,9,11-13,15,24,27H,5-8H2,1-2H3,(H,25,26)
InChIKeySMMCMYVAAGAINB-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.59
Rot. Bonds4

About 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile

3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile (PubChem CID 163408789) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile.

Molecular Properties

Compound Name3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile
PubChem CID163408789
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile
SMILESCC(C)Nc1c(-c2cn(C3CCNCC3)nn2)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C22H24N8/c1-13(2)26-21-17(19-12-30(29-28-19)15-5-7-24-8-6-15)11-25-20-16-4-3-14(10-23)9-18(16)27-22(20)21/h3-4,9,11-13,15,24,27H,5-8H2,1-2H3,(H,25,26)
InChIKeySMMCMYVAAGAINB-UHFFFAOYSA-N
XLogP3.59
TPSA107.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile?
The IUPAC name of 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile (CID 163408789) is 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile.
What is the SMILES notation for 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile?
The canonical SMILES for 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile is CC(C)Nc1c(-c2cn(C3CCNCC3)nn2)cnc2c1[nH]c1cc(C#N)ccc12.
What is the InChIKey of 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile?
The InChIKey is SMMCMYVAAGAINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-13(2)26-21-17(19-12-30(29-28-19)15-5-7-24-8-6-15)11-25-20-16-4-3-14(10-23)9-18(16)27-22(20)21/h3-4,9,11-13,15,24,27H,5-8H2,1-2H3,(H,25,26).
What are the key properties of 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile?
3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-piperidin-4-yltriazol-4-yl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-7-carbonitrile is sourced from PubChem (CID 163408789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).