acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine

C16H24N4 — CID 144718975

IUPACacetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
SMILESC#C.CCC1=CC2N=CC(N3CCCNCC3)=CC2N1
InChIInChI=1S/C14H22N4.C2H2/c1-2-11-8-13-14(17-11)9-12(10-16-13)18-6-3-4-15-5-7-18;1-2/h8-10,13-15,17H,2-7H2,1H3;1-2H
InChIKeyNMJOGUBLQLZKRQ-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.13
Rot. Bonds2

About acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine

acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine (PubChem CID 144718975) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Nameacetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
PubChem CID144718975
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Nameacetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
SMILESC#C.CCC1=CC2N=CC(N3CCCNCC3)=CC2N1
InChIInChI=1S/C14H22N4.C2H2/c1-2-11-8-13-14(17-11)9-12(10-16-13)18-6-3-4-15-5-7-18;1-2/h8-10,13-15,17H,2-7H2,1H3;1-2H
InChIKeyNMJOGUBLQLZKRQ-UHFFFAOYSA-N
XLogP1.13
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methyl-1,4-diazepan-1-yl)-2,3-dihydropyridin-3-amine
CID 163959584
6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 144718976

Frequently Asked Questions

What is the IUPAC name of acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine (CID 144718975) is acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine is C#C.CCC1=CC2N=CC(N3CCCNCC3)=CC2N1.
What is the InChIKey of acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is NMJOGUBLQLZKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4.C2H2/c1-2-11-8-13-14(17-11)9-12(10-16-13)18-6-3-4-15-5-7-18;1-2/h8-10,13-15,17H,2-7H2,1H3;1-2H.
What are the key properties of acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 272.40 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(1,4-diazepan-1-yl)-2-ethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 144718975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).