2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide

C45H64N6O3 — CID 158985591

IUPAC2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide
SMILESCCCn1c2c(c3cc(N)ccc31)CN(C1CCOCC1)CC2.CCCn1c2c(c3cc(NC(=O)C4CCCCC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O2.C19H27N3O/c1-2-13-29-24-9-8-20(27-26(30)19-6-4-3-5-7-19)17-22(24)23-18-28(14-10-25(23)29)21-11-15-31-16-12-21;1-2-8-22-18-4-3-14(20)12-16(18)17-13-21(9-5-19(17)22)15-6-10-23-11-7-15/h8-9,17,19,21H,2-7,10-16,18H2,1H3,(H,27,30);3-4,12,15H,2,5-11,13,20H2,1H3
InChIKeyJPNMTPXVENYSTD-UHFFFAOYSA-N
MW737.05 g/mol
LogP8.28
Rot. Bonds8

About 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide

2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide (PubChem CID 158985591) has the molecular formula C45H64N6O3 and a molecular weight of 737.05 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide.

Molecular Properties

Compound Name2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide
PubChem CID158985591
Molecular FormulaC45H64N6O3
Molecular Weight737.05 g/mol
Exact Mass736.50
IUPAC Name2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide
SMILESCCCn1c2c(c3cc(N)ccc31)CN(C1CCOCC1)CC2.CCCn1c2c(c3cc(NC(=O)C4CCCCC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O2.C19H27N3O/c1-2-13-29-24-9-8-20(27-26(30)19-6-4-3-5-7-19)17-22(24)23-18-28(14-10-25(23)29)21-11-15-31-16-12-21;1-2-8-22-18-4-3-14(20)12-16(18)17-13-21(9-5-19(17)22)15-6-10-23-11-7-15/h8-9,17,19,21H,2-7,10-16,18H2,1H3,(H,27,30);3-4,12,15H,2,5-11,13,20H2,1H3
InChIKeyJPNMTPXVENYSTD-UHFFFAOYSA-N
XLogP8.28
TPSA89.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.05
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide?
The IUPAC name of 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide (CID 158985591) is 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide.
What is the SMILES notation for 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide?
The canonical SMILES for 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide is CCCn1c2c(c3cc(N)ccc31)CN(C1CCOCC1)CC2.CCCn1c2c(c3cc(NC(=O)C4CCCCC4)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide?
The InChIKey is JPNMTPXVENYSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2.C19H27N3O/c1-2-13-29-24-9-8-20(27-26(30)19-6-4-3-5-7-19)17-22(24)23-18-28(14-10-25(23)29)21-11-15-31-16-12-21;1-2-8-22-18-4-3-14(20)12-16(18)17-13-21(9-5-19(17)22)15-6-10-23-11-7-15/h8-9,17,19,21H,2-7,10-16,18H2,1H3,(H,27,30);3-4,12,15H,2,5-11,13,20H2,1H3.
What are the key properties of 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide?
2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide has a molecular weight of 737.05 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide is sourced from PubChem (CID 158985591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).