N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide

C27H36N4O2 — CID 126467048

IUPACN-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide
SMILESCc1ncc2c(c1CNC(=O)C1CCOCC1)CCN(Cc1ccc(N3CCCC3)cc1)C2
InChIInChI=1S/C27H36N4O2/c1-20-26(17-29-27(32)22-9-14-33-15-10-22)25-8-13-30(19-23(25)16-28-20)18-21-4-6-24(7-5-21)31-11-2-3-12-31/h4-7,16,22H,2-3,8-15,17-19H2,1H3,(H,29,32)
InChIKeyGQZOOXIGBUEGCN-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.59
Rot. Bonds6

About N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide

N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide (PubChem CID 126467048) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide
PubChem CID126467048
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC NameN-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide
SMILESCc1ncc2c(c1CNC(=O)C1CCOCC1)CCN(Cc1ccc(N3CCCC3)cc1)C2
InChIInChI=1S/C27H36N4O2/c1-20-26(17-29-27(32)22-9-14-33-15-10-22)25-8-13-30(19-23(25)16-28-20)18-21-4-6-24(7-5-21)31-11-2-3-12-31/h4-7,16,22H,2-3,8-15,17-19H2,1H3,(H,29,32)
InChIKeyGQZOOXIGBUEGCN-UHFFFAOYSA-N
XLogP3.59
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]oxane-4-carboxamide
CID 118759038
N-[[3-methyl-7-[(E)-3-phenylprop-2-enyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxolane-2-carboxamide
CID 126465649
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 56886955
1-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 46774277
N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
N-[[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145042994
N-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-4-carboxamide
CID 51077897
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-morpholin-4-ylbenzamide
CID 56882113
(E)-N-[[3-methyl-7-(2-pyrrolidin-1-ylacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-phenylprop-2-enamide
CID 42432655
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 38792432
4-[4-[(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine;propane
CID 143265481

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide (CID 126467048) is N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide is Cc1ncc2c(c1CNC(=O)C1CCOCC1)CCN(Cc1ccc(N3CCCC3)cc1)C2.
What is the InChIKey of N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide?
The InChIKey is GQZOOXIGBUEGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-20-26(17-29-27(32)22-9-14-33-15-10-22)25-8-13-30(19-23(25)16-28-20)18-21-4-6-24(7-5-21)31-11-2-3-12-31/h4-7,16,22H,2-3,8-15,17-19H2,1H3,(H,29,32).
What are the key properties of N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide?
N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 126467048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).