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

C28H27N5O — CID 118717406

IUPAC1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1nc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIInChI=1S/C28H27N5O/c1-17-26-21(18-8-2-5-11-22(18)33-26)16-25(31-17)28(34)30-15-14-29-27-19-9-3-6-12-23(19)32-24-13-7-4-10-20(24)27/h2-3,5-6,8-9,11-12,16,33H,4,7,10,13-15H2,1H3,(H,29,32)(H,30,34)
InChIKeyONXBROBTQDOBSV-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.29
Rot. Bonds5

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

1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 118717406) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID118717406
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1nc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIInChI=1S/C28H27N5O/c1-17-26-21(18-8-2-5-11-22(18)33-26)16-25(31-17)28(34)30-15-14-29-27-19-9-3-6-12-23(19)32-24-13-7-4-10-20(24)27/h2-3,5-6,8-9,11-12,16,33H,4,7,10,13-15H2,1H3,(H,29,32)(H,30,34)
InChIKeyONXBROBTQDOBSV-UHFFFAOYSA-N
XLogP5.29
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.29
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-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 118717406) is 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1nc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ONXBROBTQDOBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-17-26-21(18-8-2-5-11-22(18)33-26)16-25(31-17)28(34)30-15-14-29-27-19-9-3-6-12-23(19)32-24-13-7-4-10-20(24)27/h2-3,5-6,8-9,11-12,16,33H,4,7,10,13-15H2,1H3,(H,29,32)(H,30,34).
What are the key properties of 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 118717406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).