N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine

C45H46N6O2 — CID 132837665

IUPACN,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine
SMILESCOc1ccc(-c2nc(CNCCCCCNCc3cc4c5ccccc5n(C)c4c(-c4ccc(OC)cc4)n3)cc3c4ccccc4n(C)c23)cc1
InChIInChI=1S/C45H46N6O2/c1-50-40-14-8-6-12-36(40)38-26-32(48-42(44(38)50)30-16-20-34(52-3)21-17-30)28-46-24-10-5-11-25-47-29-33-27-39-37-13-7-9-15-41(37)51(2)45(39)43(49-33)31-18-22-35(53-4)23-19-31/h6-9,12-23,26-27,46-47H,5,10-11,24-25,28-29H2,1-4H3
InChIKeyYUZCMOFPTFOMAQ-UHFFFAOYSA-N
MW702.90 g/mol
LogP9.17
Rot. Bonds14

About N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine

N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine (PubChem CID 132837665) has the molecular formula C45H46N6O2 and a molecular weight of 702.90 g/mol. Its IUPAC name is N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine
PubChem CID132837665
Molecular FormulaC45H46N6O2
Molecular Weight702.90 g/mol
Exact Mass702.37
IUPAC NameN,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine
SMILESCOc1ccc(-c2nc(CNCCCCCNCc3cc4c5ccccc5n(C)c4c(-c4ccc(OC)cc4)n3)cc3c4ccccc4n(C)c23)cc1
InChIInChI=1S/C45H46N6O2/c1-50-40-14-8-6-12-36(40)38-26-32(48-42(44(38)50)30-16-20-34(52-3)21-17-30)28-46-24-10-5-11-25-47-29-33-27-39-37-13-7-9-15-41(37)51(2)45(39)43(49-33)31-18-22-35(53-4)23-19-31/h6-9,12-23,26-27,46-47H,5,10-11,24-25,28-29H2,1-4H3
InChIKeyYUZCMOFPTFOMAQ-UHFFFAOYSA-N
XLogP9.17
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
The IUPAC name of N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine (CID 132837665) is N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
The canonical SMILES for N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine is COc1ccc(-c2nc(CNCCCCCNCc3cc4c5ccccc5n(C)c4c(-c4ccc(OC)cc4)n3)cc3c4ccccc4n(C)c23)cc1.
What is the InChIKey of N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
The InChIKey is YUZCMOFPTFOMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N6O2/c1-50-40-14-8-6-12-36(40)38-26-32(48-42(44(38)50)30-16-20-34(52-3)21-17-30)28-46-24-10-5-11-25-47-29-33-27-39-37-13-7-9-15-41(37)51(2)45(39)43(49-33)31-18-22-35(53-4)23-19-31/h6-9,12-23,26-27,46-47H,5,10-11,24-25,28-29H2,1-4H3.
What are the key properties of N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine has a molecular weight of 702.90 g/mol, XLogP of 9.17, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine is sourced from PubChem (CID 132837665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).