N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide

C31H33N5O — CID 118717425

IUPACN-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C31H33N5O/c37-31(28-19-24-21-11-3-6-14-25(21)36-29(24)20-34-28)33-18-10-2-1-9-17-32-30-22-12-4-7-15-26(22)35-27-16-8-5-13-23(27)30/h3-4,6-7,11-12,14-15,19-20,36H,1-2,5,8-10,13,16-18H2,(H,32,35)(H,33,37)
InChIKeyOLKLOVAJULLISR-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.55
Rot. Bonds9

About N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 118717425) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID118717425
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC NameN-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C31H33N5O/c37-31(28-19-24-21-11-3-6-14-25(21)36-29(24)20-34-28)33-18-10-2-1-9-17-32-30-22-12-4-7-15-26(22)35-27-16-8-5-13-23(27)30/h3-4,6-7,11-12,14-15,19-20,36H,1-2,5,8-10,13,16-18H2,(H,32,35)(H,33,37)
InChIKeyOLKLOVAJULLISR-UHFFFAOYSA-N
XLogP6.55
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 118717425) is N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide is O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is OLKLOVAJULLISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O/c37-31(28-19-24-21-11-3-6-14-25(21)36-29(24)20-34-28)33-18-10-2-1-9-17-32-30-22-12-4-7-15-26(22)35-27-16-8-5-13-23(27)30/h3-4,6-7,11-12,14-15,19-20,36H,1-2,5,8-10,13,16-18H2,(H,32,35)(H,33,37).
What are the key properties of N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 118717425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).