tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde

C39H44N6O7 — CID 158676727

IUPACtert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)ccc3cccnc32)CC1.O=CCn1c(=O)ccc2cccnc21
InChIInChI=1S/C29H36N4O5.C10H8N2O2/c1-29(2,3)38-28(35)33(20-21-6-8-24-25(19-21)37-18-17-36-24)23-10-13-31(14-11-23)15-16-32-26(34)9-7-22-5-4-12-30-27(22)32;13-7-6-12-9(14)4-3-8-2-1-5-11-10(8)12/h4-9,12,19,23H,10-11,13-18,20H2,1-3H3;1-5,7H,6H2
InChIKeyIEPPQUVYULHNFP-UHFFFAOYSA-N
MW708.82 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde (PubChem CID 158676727) has the molecular formula C39H44N6O7 and a molecular weight of 708.82 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde
PubChem CID158676727
Molecular FormulaC39H44N6O7
Molecular Weight708.82 g/mol
Exact Mass708.33
IUPAC Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)ccc3cccnc32)CC1.O=CCn1c(=O)ccc2cccnc21
InChIInChI=1S/C29H36N4O5.C10H8N2O2/c1-29(2,3)38-28(35)33(20-21-6-8-24-25(19-21)37-18-17-36-24)23-10-13-31(14-11-23)15-16-32-26(34)9-7-22-5-4-12-30-27(22)32;13-7-6-12-9(14)4-3-8-2-1-5-11-10(8)12/h4-9,12,19,23H,10-11,13-18,20H2,1-3H3;1-5,7H,6H2
InChIKeyIEPPQUVYULHNFP-UHFFFAOYSA-N
XLogP4.66
TPSA138.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-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-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde?
The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde (CID 158676727) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde?
The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)ccc3cccnc32)CC1.O=CCn1c(=O)ccc2cccnc21.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde?
The InChIKey is IEPPQUVYULHNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5.C10H8N2O2/c1-29(2,3)38-28(35)33(20-21-6-8-24-25(19-21)37-18-17-36-24)23-10-13-31(14-11-23)15-16-32-26(34)9-7-22-5-4-12-30-27(22)32;13-7-6-12-9(14)4-3-8-2-1-5-11-10(8)12/h4-9,12,19,23H,10-11,13-18,20H2,1-3H3;1-5,7H,6H2.
What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde?
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde has a molecular weight of 708.82 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 12 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-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde is sourced from PubChem (CID 158676727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).