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

C37H37N5O — CID 118717426

IUPAC1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIInChI=1S/C37H37N5O/c43-37(33-24-29-26-16-6-9-19-30(26)41-36(29)34(42-33)25-14-4-3-5-15-25)39-23-13-2-1-12-22-38-35-27-17-7-10-20-31(27)40-32-21-11-8-18-28(32)35/h3-7,9-10,14-17,19-20,24,41H,1-2,8,11-13,18,21-23H2,(H,38,40)(H,39,43)
InChIKeyXKKFXCKMPXLPKK-UHFFFAOYSA-N
MW567.74 g/mol
LogP8.21
Rot. Bonds10

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

1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 118717426) has the molecular formula C37H37N5O and a molecular weight of 567.74 g/mol. Its IUPAC name is 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID118717426
Molecular FormulaC37H37N5O
Molecular Weight567.74 g/mol
Exact Mass567.30
IUPAC Name1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIInChI=1S/C37H37N5O/c43-37(33-24-29-26-16-6-9-19-30(26)41-36(29)34(42-33)25-14-4-3-5-15-25)39-23-13-2-1-12-22-38-35-27-17-7-10-20-31(27)40-32-21-11-8-18-28(32)35/h3-7,9-10,14-17,19-20,24,41H,1-2,8,11-13,18,21-23H2,(H,38,40)(H,39,43)
InChIKeyXKKFXCKMPXLPKK-UHFFFAOYSA-N
XLogP8.21
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 58.21
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 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 118717426) is 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-phenyl-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([nH]c3ccccc32)c(-c2ccccc2)n1.
What is the InChIKey of 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is XKKFXCKMPXLPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O/c43-37(33-24-29-26-16-6-9-19-30(26)41-36(29)34(42-33)25-14-4-3-5-15-25)39-23-13-2-1-12-22-38-35-27-17-7-10-20-31(27)40-32-21-11-8-18-28(32)35/h3-7,9-10,14-17,19-20,24,41H,1-2,8,11-13,18,21-23H2,(H,38,40)(H,39,43).
What are the key properties of 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 567.74 g/mol, XLogP of 8.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 118717426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).