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

C27H39N5O — CID 166631293

IUPACN-(oxan-4-yl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESc1cnc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIInChI=1S/C27H39N5O/c1(12-28-23-10-16-33-17-11-23)2-15-32(26-9-3-6-21-7-4-14-30-27(21)26)20-24-18-25-22(19-31-24)8-5-13-29-25/h4-5,7-8,13-14,23-24,26,28,31H,1-3,6,9-12,15-20H2/t24-,26+/m1/s1
InChIKeyPOWOJVYGOJPOQL-RSXGOPAZSA-N
MW449.64 g/mol
LogP3.42
Rot. Bonds9

About N-(oxan-4-yl)-N'-[[(7R)-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-(oxan-4-yl)-N'-[[(7R)-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 166631293) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is N-(oxan-4-yl)-N'-[[(7R)-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-(oxan-4-yl)-N'-[[(7R)-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 CID166631293
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC NameN-(oxan-4-yl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESc1cnc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIInChI=1S/C27H39N5O/c1(12-28-23-10-16-33-17-11-23)2-15-32(26-9-3-6-21-7-4-14-30-27(21)26)20-24-18-25-22(19-31-24)8-5-13-29-25/h4-5,7-8,13-14,23-24,26,28,31H,1-3,6,9-12,15-20H2/t24-,26+/m1/s1
InChIKeyPOWOJVYGOJPOQL-RSXGOPAZSA-N
XLogP3.42
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 57345320
(E)-N-(oxan-4-yl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 133081963
N-[(3,5-Dimethylpyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 53321039
N-(2-pyridylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 76324529
N-(2-pyridylmethyl)-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9807011
N-(2-pyridylmethyl)-N'-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine
CID 9894353
1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(2-pyridylmethyl)methanamine
CID 20610200
N-benzyl-N'-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine
CID 22256414
N'-(2-pyridylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 46888654
N-[(3,5-Dimethylpyridin-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 51346842
(S)-N1-((3-aminopyridin-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 51346852
rac-N1-((4-methylpyridin-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 53319745

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-N'-[[(7R)-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-(oxan-4-yl)-N'-[[(7R)-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 166631293) is N-(oxan-4-yl)-N'-[[(7R)-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-(oxan-4-yl)-N'-[[(7R)-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-(oxan-4-yl)-N'-[[(7R)-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 c1cnc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2.
What is the InChIKey of N-(oxan-4-yl)-N'-[[(7R)-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 POWOJVYGOJPOQL-RSXGOPAZSA-N. The full InChI is InChI=1S/C27H39N5O/c1(12-28-23-10-16-33-17-11-23)2-15-32(26-9-3-6-21-7-4-14-30-27(21)26)20-24-18-25-22(19-31-24)8-5-13-29-25/h4-5,7-8,13-14,23-24,26,28,31H,1-3,6,9-12,15-20H2/t24-,26+/m1/s1.
What are the key properties of N-(oxan-4-yl)-N'-[[(7R)-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-(oxan-4-yl)-N'-[[(7R)-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 449.64 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-N'-[[(7R)-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 166631293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).