2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

C23H34N4O2 — CID 138711436

IUPAC2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(NC(/C=C\C(C)OC)=C/C(C)OC)nc3n2C)C1
InChIInChI=1S/C23H34N4O2/c1-15(28-5)7-8-18(13-16(2)29-6)25-22-12-10-19-20-14-17(24-3)9-11-21(20)27(4)23(19)26-22/h7-8,10,12-13,15-17,24H,9,11,14H2,1-6H3,(H,25,26)/b8-7-,18-13+
InChIKeySZSYGJLSPGKDNW-NVQDTVFLSA-N
MW398.55 g/mol
LogP3.57
Rot. Bonds8

About 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (PubChem CID 138711436) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.

Molecular Properties

Compound Name2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
PubChem CID138711436
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(NC(/C=C\C(C)OC)=C/C(C)OC)nc3n2C)C1
InChIInChI=1S/C23H34N4O2/c1-15(28-5)7-8-18(13-16(2)29-6)25-22-12-10-19-20-14-17(24-3)9-11-21(20)27(4)23(19)26-22/h7-8,10,12-13,15-17,24H,9,11,14H2,1-6H3,(H,25,26)/b8-7-,18-13+
InChIKeySZSYGJLSPGKDNW-NVQDTVFLSA-N
XLogP3.57
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The IUPAC name of 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (CID 138711436) is 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.
What is the SMILES notation for 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The canonical SMILES for 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is CNC1CCc2c(c3ccc(NC(/C=C\C(C)OC)=C/C(C)OC)nc3n2C)C1.
What is the InChIKey of 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The InChIKey is SZSYGJLSPGKDNW-NVQDTVFLSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-15(28-5)7-8-18(13-16(2)29-6)25-22-12-10-19-20-14-17(24-3)9-11-21(20)27(4)23(19)26-22/h7-8,10,12-13,15-17,24H,9,11,14H2,1-6H3,(H,25,26)/b8-7-,18-13+.
What are the key properties of 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine has a molecular weight of 398.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3E,5Z)-2,7-dimethoxyocta-3,5-dien-4-yl]-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is sourced from PubChem (CID 138711436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).