tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde

C48H53N11O10 — CID 161276124

IUPACtert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cnc3ncccc32)CC1.O=CCn1c(=O)cnc2ncccc21.O=c1cnc2ncccc2n1CC1OCCO1
InChIInChI=1S/C28H35N5O5.C11H11N3O3.C9H7N3O2/c1-28(2,3)38-27(35)33(19-20-6-7-23-24(17-20)37-16-15-36-23)21-8-11-31(12-9-21)13-14-32-22-5-4-10-29-26(22)30-18-25(32)34;15-9-6-13-11-8(2-1-3-12-11)14(9)7-10-16-4-5-17-10;13-5-4-12-7-2-1-3-10-9(7)11-6-8(12)14/h4-7,10,17-18,21H,8-9,11-16,19H2,1-3H3;1-3,6,10H,4-5,7H2;1-3,5-6H,4H2
InChIKeyVELRBKRTNBJWST-UHFFFAOYSA-N
MW944.02 g/mol
LogP3.62
Rot. Bonds10

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde (PubChem CID 161276124) has the molecular formula C48H53N11O10 and a molecular weight of 944.02 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde
PubChem CID161276124
Molecular FormulaC48H53N11O10
Molecular Weight944.02 g/mol
Exact Mass943.40
IUPAC Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cnc3ncccc32)CC1.O=CCn1c(=O)cnc2ncccc21.O=c1cnc2ncccc2n1CC1OCCO1
InChIInChI=1S/C28H35N5O5.C11H11N3O3.C9H7N3O2/c1-28(2,3)38-27(35)33(19-20-6-7-23-24(17-20)37-16-15-36-23)21-8-11-31(12-9-21)13-14-32-22-5-4-10-29-26(22)30-18-25(32)34;15-9-6-13-11-8(2-1-3-12-11)14(9)7-10-16-4-5-17-10;13-5-4-12-7-2-1-3-10-9(7)11-6-8(12)14/h4-7,10,17-18,21H,8-9,11-16,19H2,1-3H3;1-3,6,10H,4-5,7H2;1-3,5-6H,4H2
InChIKeyVELRBKRTNBJWST-UHFFFAOYSA-N
XLogP3.62
TPSA230.11 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.02
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde?
The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde (CID 161276124) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde?
The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cnc3ncccc32)CC1.O=CCn1c(=O)cnc2ncccc21.O=c1cnc2ncccc2n1CC1OCCO1.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde?
The InChIKey is VELRBKRTNBJWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5.C11H11N3O3.C9H7N3O2/c1-28(2,3)38-27(35)33(19-20-6-7-23-24(17-20)37-16-15-36-23)21-8-11-31(12-9-21)13-14-32-22-5-4-10-29-26(22)30-18-25(32)34;15-9-6-13-11-8(2-1-3-12-11)14(9)7-10-16-4-5-17-10;13-5-4-12-7-2-1-3-10-9(7)11-6-8(12)14/h4-7,10,17-18,21H,8-9,11-16,19H2,1-3H3;1-3,6,10H,4-5,7H2;1-3,5-6H,4H2.
What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde?
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde has a molecular weight of 944.02 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde is sourced from PubChem (CID 161276124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).