tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate

C29H39N5O3 — CID 69419386

IUPACtert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc1N
InChIInChI=1S/C29H39N5O3/c1-29(2,3)37-28(35)31-21-23-13-14-26(32-27(23)30)36-20-7-6-15-33-16-18-34(19-17-33)25-12-8-10-22-9-4-5-11-24(22)25/h4-5,8-14H,6-7,15-21H2,1-3H3,(H2,30,32)(H,31,35)
InChIKeyIGMSMXHVTVPABC-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate

tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate (PubChem CID 69419386) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
PubChem CID69419386
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Nametert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc1N
InChIInChI=1S/C29H39N5O3/c1-29(2,3)37-28(35)31-21-23-13-14-26(32-27(23)30)36-20-7-6-15-33-16-18-34(19-17-33)25-12-8-10-22-9-4-5-11-24(22)25/h4-5,8-14H,6-7,15-21H2,1-3H3,(H2,30,32)(H,31,35)
InChIKeyIGMSMXHVTVPABC-UHFFFAOYSA-N
XLogP4.82
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
CID 69418493
N-[3-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-pyridinyl]butanamide
CID 143300656
[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2,2-dimethylpentanoate
CID 58096653
4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one
CID 21073347
methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate
CID 129274152
tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 142651557
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate
CID 166691443
[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate
CID 129274156
2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
CID 130182218
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate
CID 58109103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate (CID 69419386) is tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(OCCCCN2CCN(c3cccc4ccccc34)CC2)nc1N.
What is the InChIKey of tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?
The InChIKey is IGMSMXHVTVPABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-29(2,3)37-28(35)31-21-23-13-14-26(32-27(23)30)36-20-7-6-15-33-16-18-34(19-17-33)25-12-8-10-22-9-4-5-11-24(22)25/h4-5,8-14H,6-7,15-21H2,1-3H3,(H2,30,32)(H,31,35).
What are the key properties of tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 69419386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).