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

C38H39N5O2 — CID 118717428

IUPAC1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C38H39N5O2/c1-45-26-20-18-25(19-21-26)35-37-30(27-12-4-7-15-31(27)42-37)24-34(43-35)38(44)40-23-11-3-2-10-22-39-36-28-13-5-8-16-32(28)41-33-17-9-6-14-29(33)36/h4-5,7-8,12-13,15-16,18-21,24,42H,2-3,6,9-11,14,17,22-23H2,1H3,(H,39,41)(H,40,44)
InChIKeyZXEXKQSBZMYPAQ-UHFFFAOYSA-N
MW597.76 g/mol
LogP8.22
Rot. Bonds11

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

1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 118717428) has the molecular formula C38H39N5O2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID118717428
Molecular FormulaC38H39N5O2
Molecular Weight597.76 g/mol
Exact Mass597.31
IUPAC Name1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C38H39N5O2/c1-45-26-20-18-25(19-21-26)35-37-30(27-12-4-7-15-31(27)42-37)24-34(43-35)38(44)40-23-11-3-2-10-22-39-36-28-13-5-8-16-32(28)41-33-17-9-6-14-29(33)36/h4-5,7-8,12-13,15-16,18-21,24,42H,2-3,6,9-11,14,17,22-23H2,1H3,(H,39,41)(H,40,44)
InChIKeyZXEXKQSBZMYPAQ-UHFFFAOYSA-N
XLogP8.22
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 118717428) is 1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide is COc1ccc(-c2nc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ZXEXKQSBZMYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O2/c1-45-26-20-18-25(19-21-26)35-37-30(27-12-4-7-15-31(27)42-37)24-34(43-35)38(44)40-23-11-3-2-10-22-39-36-28-13-5-8-16-32(28)41-33-17-9-6-14-29(33)36/h4-5,7-8,12-13,15-16,18-21,24,42H,2-3,6,9-11,14,17,22-23H2,1H3,(H,39,41)(H,40,44).
What are the key properties of 1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 8.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 118717428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).