2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine

C53H59N9O4 — CID 159536568

IUPAC2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(N2CCCC2)cc1.O=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H22N4O.C11H16N2.C11H13NO.C10H8N2O2/c1-15-19(13-17-5-4-10-22-20(17)24-15)21(26)23-14-16-6-8-18(9-7-16)25-11-2-3-12-25;12-9-10-3-5-11(6-4-10)13-7-1-2-8-13;13-9-10-3-5-11(6-4-10)12-7-1-2-8-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,26);3-6H,1-2,7-9,12H2;3-6,9H,1-2,7-8H2;2-5H,1H3,(H,13,14)
InChIKeyMDQZCSFOBJRJBJ-UHFFFAOYSA-N
MW886.11 g/mol
LogP8.95
Rot. Bonds9

About 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine

2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine (PubChem CID 159536568) has the molecular formula C53H59N9O4 and a molecular weight of 886.11 g/mol. Its IUPAC name is 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine.

Molecular Properties

Compound Name2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine
PubChem CID159536568
Molecular FormulaC53H59N9O4
Molecular Weight886.11 g/mol
Exact Mass885.47
IUPAC Name2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(N2CCCC2)cc1.O=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H22N4O.C11H16N2.C11H13NO.C10H8N2O2/c1-15-19(13-17-5-4-10-22-20(17)24-15)21(26)23-14-16-6-8-18(9-7-16)25-11-2-3-12-25;12-9-10-3-5-11(6-4-10)13-7-1-2-8-13;13-9-10-3-5-11(6-4-10)12-7-1-2-8-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,26);3-6H,1-2,7-9,12H2;3-6,9H,1-2,7-8H2;2-5H,1H3,(H,13,14)
InChIKeyMDQZCSFOBJRJBJ-UHFFFAOYSA-N
XLogP8.95
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.11
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine?
The IUPAC name of 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine (CID 159536568) is 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine.
What is the SMILES notation for 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine?
The canonical SMILES for 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine is Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(N2CCCC2)cc1.O=Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine?
The InChIKey is MDQZCSFOBJRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C11H16N2.C11H13NO.C10H8N2O2/c1-15-19(13-17-5-4-10-22-20(17)24-15)21(26)23-14-16-6-8-18(9-7-16)25-11-2-3-12-25;12-9-10-3-5-11(6-4-10)13-7-1-2-8-13;13-9-10-3-5-11(6-4-10)12-7-1-2-8-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,26);3-6H,1-2,7-9,12H2;3-6,9H,1-2,7-8H2;2-5H,1H3,(H,13,14).
What are the key properties of 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine?
2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine has a molecular weight of 886.11 g/mol, XLogP of 8.95, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine is sourced from PubChem (CID 159536568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).