(E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

C22H29N5 — CID 146398921

IUPAC(E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
SMILESNC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H29N5/c23-10-1-2-13-27(21-9-3-6-17-7-4-12-25-22(17)21)16-19-14-20-18(15-26-19)8-5-11-24-20/h1-2,4-5,7-8,11-12,19,21,26H,3,6,9-10,13-16,23H2/b2-1+/t19-,21+/m1/s1
InChIKeyCRXFBKUIHWNRJC-JBMYQSJSSA-N
MW363.51 g/mol
LogP2.39
Rot. Bonds6

About (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

(E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (PubChem CID 146398921) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
PubChem CID146398921
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name(E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
SMILESNC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H29N5/c23-10-1-2-13-27(21-9-3-6-17-7-4-12-25-22(17)21)16-19-14-20-18(15-26-19)8-5-11-24-20/h1-2,4-5,7-8,11-12,19,21,26H,3,6,9-10,13-16,23H2/b2-1+/t19-,21+/m1/s1
InChIKeyCRXFBKUIHWNRJC-JBMYQSJSSA-N
XLogP2.39
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (CID 146398921) is (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is NC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The InChIKey is CRXFBKUIHWNRJC-JBMYQSJSSA-N. The full InChI is InChI=1S/C22H29N5/c23-10-1-2-13-27(21-9-3-6-17-7-4-12-25-22(17)21)16-19-14-20-18(15-26-19)8-5-11-24-20/h1-2,4-5,7-8,11-12,19,21,26H,3,6,9-10,13-16,23H2/b2-1+/t19-,21+/m1/s1.
What are the key properties of (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
(E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine has a molecular weight of 363.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is sourced from PubChem (CID 146398921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).