8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine

C17H17N3S — CID 103137550

IUPAC8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine
SMILESNc1ccc(N(Cc2ccsc2)C2CC2)c2cnccc12
InChIInChI=1S/C17H17N3S/c18-16-3-4-17(15-9-19-7-5-14(15)16)20(13-1-2-13)10-12-6-8-21-11-12/h3-9,11,13H,1-2,10,18H2
InChIKeyFNVYIDGJNHDHIP-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.05
Rot. Bonds4

About 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine

8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine (PubChem CID 103137550) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine
PubChem CID103137550
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine
SMILESNc1ccc(N(Cc2ccsc2)C2CC2)c2cnccc12
InChIInChI=1S/C17H17N3S/c18-16-3-4-17(15-9-19-7-5-14(15)16)20(13-1-2-13)10-12-6-8-21-11-12/h3-9,11,13H,1-2,10,18H2
InChIKeyFNVYIDGJNHDHIP-UHFFFAOYSA-N
XLogP4.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine (CID 103137550) is 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine is Nc1ccc(N(Cc2ccsc2)C2CC2)c2cnccc12.
What is the InChIKey of 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine?
The InChIKey is FNVYIDGJNHDHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-16-3-4-17(15-9-19-7-5-14(15)16)20(13-1-2-13)10-12-6-8-21-11-12/h3-9,11,13H,1-2,10,18H2.
What are the key properties of 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine?
8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine has a molecular weight of 295.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103137550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).