tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate

C29H32N2O3 — CID 22735516

IUPACtert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2c3cc(-c4cccc5ccccc45)cc4c3N(CCO4)C2CC1
InChIInChI=1S/C29H32N2O3/c1-29(2,3)34-28(32)30-13-11-23-24-17-20(22-10-6-8-19-7-4-5-9-21(19)22)18-26-27(24)31(15-16-33-26)25(23)12-14-30/h4-10,17-18,23,25H,11-16H2,1-3H3
InChIKeyIFDLOXLNFSKVEM-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.20
Rot. Bonds1

About tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate

tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate (PubChem CID 22735516) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate
PubChem CID22735516
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Nametert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2c3cc(-c4cccc5ccccc45)cc4c3N(CCO4)C2CC1
InChIInChI=1S/C29H32N2O3/c1-29(2,3)34-28(32)30-13-11-23-24-17-20(22-10-6-8-19-7-4-5-9-21(19)22)18-26-27(24)31(15-16-33-26)25(23)12-14-30/h4-10,17-18,23,25H,11-16H2,1-3H3
InChIKeyIFDLOXLNFSKVEM-UHFFFAOYSA-N
XLogP6.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (11S,16R)-3-(2-methylphenyl)-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302706
tert-butyl (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10275283
tert-butyl 4-[cyclopropyl(naphthalen-1-ylsulfonyl)amino]piperidine-1-carboxylate
CID 23641351
tert-butyl (11S,17S)-3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.7.1.05,18.011,17]octadeca-1(18),2,4-triene-14-carboxylate
CID 21302785
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934
tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate
CID 164871231
tert-butyl 4-(2-benzofuran-1-carbonyl)piperidine-1-carboxylate
CID 141001592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate?
The IUPAC name of tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate (CID 22735516) is tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate.
What is the SMILES notation for tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate?
The canonical SMILES for tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate is CC(C)(C)OC(=O)N1CCC2c3cc(-c4cccc5ccccc45)cc4c3N(CCO4)C2CC1.
What is the InChIKey of tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate?
The InChIKey is IFDLOXLNFSKVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-29(2,3)34-28(32)30-13-11-23-24-17-20(22-10-6-8-19-7-4-5-9-21(19)22)18-26-27(24)31(15-16-33-26)25(23)12-14-30/h4-10,17-18,23,25H,11-16H2,1-3H3.
What are the key properties of tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate?
tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-naphthalen-1-yl-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene-5-carboxylate is sourced from PubChem (CID 22735516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).