2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine

C66H98N14O8 — CID 158494778

IUPAC2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine
SMILESCC(C)(C)OC(=O)NCCCC1CCc2cccnc2N1.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CO.NCCCc1ccc2c(n1)NCCC2.Nc1ncccc1C=O
InChIInChI=1S/2C16H25N3O2.C16H21N3O2.C11H17N3.C6H6N2O.CH4O/c3*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;7-6-5(4-9)2-1-3-8-6;1-2/h8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,10,13H,5,7-9,11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);5-6H,1-4,7-8,12H2,(H,13,14);1-4H,(H2,7,8);2H,1H3
InChIKeyHJDJATDEJLEYEI-UHFFFAOYSA-N
MW1215.60 g/mol
LogP10.51
Rot. Bonds16

About 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine

2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine (PubChem CID 158494778) has the molecular formula C66H98N14O8 and a molecular weight of 1215.60 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine
PubChem CID158494778
Molecular FormulaC66H98N14O8
Molecular Weight1215.60 g/mol
Exact Mass1214.77
IUPAC Name2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine
SMILESCC(C)(C)OC(=O)NCCCC1CCc2cccnc2N1.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CO.NCCCc1ccc2c(n1)NCCC2.Nc1ncccc1C=O
InChIInChI=1S/2C16H25N3O2.C16H21N3O2.C11H17N3.C6H6N2O.CH4O/c3*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;7-6-5(4-9)2-1-3-8-6;1-2/h8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,10,13H,5,7-9,11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);5-6H,1-4,7-8,12H2,(H,13,14);1-4H,(H2,7,8);2H,1H3
InChIKeyHJDJATDEJLEYEI-UHFFFAOYSA-N
XLogP10.51
TPSA317.76 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001215.60
LogP ≤ 510.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine (CID 158494778) is 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine is CC(C)(C)OC(=O)NCCCC1CCc2cccnc2N1.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CO.NCCCc1ccc2c(n1)NCCC2.Nc1ncccc1C=O.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine?
The InChIKey is HJDJATDEJLEYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H25N3O2.C16H21N3O2.C11H17N3.C6H6N2O.CH4O/c3*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;7-6-5(4-9)2-1-3-8-6;1-2/h8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,10,13H,5,7-9,11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);5-6H,1-4,7-8,12H2,(H,13,14);1-4H,(H2,7,8);2H,1H3.
What are the key properties of 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine?
2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine has a molecular weight of 1215.60 g/mol, XLogP of 10.51, 16 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;methanol;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine is sourced from PubChem (CID 158494778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).