N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C22H31N5 — CID 166633180

IUPACN'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H31N5/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/h4-5,7-8,11-12,19,21,26H,1-3,6,9-10,13-16,23H2/t19-,21-/m0/s1
InChIKeyAJBIIZLEMNVANQ-FPOVZHCZSA-N
MW365.53 g/mol
LogP2.61
Rot. Bonds7

About N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 166633180) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID166633180
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC NameN'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H31N5/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/h4-5,7-8,11-12,19,21,26H,1-3,6,9-10,13-16,23H2/t19-,21-/m0/s1
InChIKeyAJBIIZLEMNVANQ-FPOVZHCZSA-N
XLogP2.61
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 166633180) is N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is AJBIIZLEMNVANQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H31N5/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/h4-5,7-8,11-12,19,21,26H,1-3,6,9-10,13-16,23H2/t19-,21-/m0/s1.
What are the key properties of N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 365.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 166633180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).