N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine

C22H31N5O — CID 166872005

IUPACN-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine
SMILESCNCNC1=C(CN2CCOCC2)CCN(Cc2cccc3cccnc23)C1
InChIInChI=1S/C22H31N5O/c1-23-17-25-21-16-27(9-7-19(21)14-26-10-12-28-13-11-26)15-20-5-2-4-18-6-3-8-24-22(18)20/h2-6,8,23,25H,7,9-17H2,1H3
InChIKeyDOUXUXROFSKQNI-UHFFFAOYSA-N
MW381.52 g/mol
LogP1.79
Rot. Bonds7

About N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine

N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine (PubChem CID 166872005) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine.

Molecular Properties

Compound NameN-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine
PubChem CID166872005
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine
SMILESCNCNC1=C(CN2CCOCC2)CCN(Cc2cccc3cccnc23)C1
InChIInChI=1S/C22H31N5O/c1-23-17-25-21-16-27(9-7-19(21)14-26-10-12-28-13-11-26)15-20-5-2-4-18-6-3-8-24-22(18)20/h2-6,8,23,25H,7,9-17H2,1H3
InChIKeyDOUXUXROFSKQNI-UHFFFAOYSA-N
XLogP1.79
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine?
The IUPAC name of N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine (CID 166872005) is N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine.
What is the SMILES notation for N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine?
The canonical SMILES for N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine is CNCNC1=C(CN2CCOCC2)CCN(Cc2cccc3cccnc23)C1.
What is the InChIKey of N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine?
The InChIKey is DOUXUXROFSKQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-23-17-25-21-16-27(9-7-19(21)14-26-10-12-28-13-11-26)15-20-5-2-4-18-6-3-8-24-22(18)20/h2-6,8,23,25H,7,9-17H2,1H3.
What are the key properties of N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine?
N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine has a molecular weight of 381.52 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[4-(morpholin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methanediamine is sourced from PubChem (CID 166872005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).