tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate

C28H37N5O3 — CID 59830255

IUPACtert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1ccnc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c1=O
InChIInChI=1S/C28H37N5O3/c1-28(2,3)36-27(35)30-13-6-15-33-18-14-29-25(26(33)34)31-24-11-16-32(17-12-24)20-21-9-10-22-7-4-5-8-23(22)19-21/h4-5,7-10,14,18-19,24H,6,11-13,15-17,20H2,1-3H3,(H,29,31)(H,30,35)
InChIKeyHRFJBGPFCKQERH-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.39
Rot. Bonds8

About tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate

tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate (PubChem CID 59830255) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate
PubChem CID59830255
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Nametert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1ccnc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c1=O
InChIInChI=1S/C28H37N5O3/c1-28(2,3)36-27(35)30-13-6-15-33-18-14-29-25(26(33)34)31-24-11-16-32(17-12-24)20-21-9-10-22-7-4-5-8-23(22)19-21/h4-5,7-10,14,18-19,24H,6,11-13,15-17,20H2,1-3H3,(H,29,31)(H,30,35)
InChIKeyHRFJBGPFCKQERH-UHFFFAOYSA-N
XLogP4.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-[1-[[7-(2-methoxyethoxymethyl)naphthalen-2-yl]methyl]piperidin-4-yl]carbamate
CID 90836588
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
N-methyl-1-(naphthalen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 119923658
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethylcarbamic acid
CID 68849796
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401908
2-[2-oxo-3-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]pyrazin-1-yl]-N-phenylacetamide
CID 24895862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate (CID 59830255) is tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1ccnc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c1=O.
What is the InChIKey of tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate?
The InChIKey is HRFJBGPFCKQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-28(2,3)36-27(35)30-13-6-15-33-18-14-29-25(26(33)34)31-24-11-16-32(17-12-24)20-21-9-10-22-7-4-5-8-23(22)19-21/h4-5,7-10,14,18-19,24H,6,11-13,15-17,20H2,1-3H3,(H,29,31)(H,30,35).
What are the key properties of tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate has a molecular weight of 491.64 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]propyl]carbamate is sourced from PubChem (CID 59830255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).