[3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate

C26H25Cl2N3O4 — CID 68978006

IUPAC[3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)ON1CCC2(CC1)CN(Cc1ccc3ccccc3c1)C(=O)O2
InChIInChI=1S/C26H25Cl2N3O4/c27-22-8-6-18(14-23(22)28)15-29-24(32)35-31-11-9-26(10-12-31)17-30(25(33)34-26)16-19-5-7-20-3-1-2-4-21(20)13-19/h1-8,13-14H,9-12,15-17H2,(H,29,32)
InChIKeyFJRRAHAJRDJMRN-UHFFFAOYSA-N
MW514.41 g/mol
LogP5.77
Rot. Bonds5

About [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate

[3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate (PubChem CID 68978006) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
PubChem CID68978006
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name[3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)ON1CCC2(CC1)CN(Cc1ccc3ccccc3c1)C(=O)O2
InChIInChI=1S/C26H25Cl2N3O4/c27-22-8-6-18(14-23(22)28)15-29-24(32)35-31-11-9-26(10-12-31)17-30(25(33)34-26)16-19-5-7-20-3-1-2-4-21(20)13-19/h1-8,13-14H,9-12,15-17H2,(H,29,32)
InChIKeyFJRRAHAJRDJMRN-UHFFFAOYSA-N
XLogP5.77
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The IUPAC name of [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate (CID 68978006) is [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The canonical SMILES for [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)c(Cl)c1)ON1CCC2(CC1)CN(Cc1ccc3ccccc3c1)C(=O)O2.
What is the InChIKey of [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The InChIKey is FJRRAHAJRDJMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c27-22-8-6-18(14-23(22)28)15-29-24(32)35-31-11-9-26(10-12-31)17-30(25(33)34-26)16-19-5-7-20-3-1-2-4-21(20)13-19/h1-8,13-14H,9-12,15-17H2,(H,29,32).
What are the key properties of [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
[3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate has a molecular weight of 514.41 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(naphthalen-2-ylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 68978006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).