tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

C31H34F3N5O5 — CID 123533164

IUPACtert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1cc2nc3c(=O)n(CCN(Cc4ccccc4C(F)(F)F)C(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C31H34F3N5O5/c1-18-15-22-23(16-24(18)43-20-10-6-7-11-20)36-26-25(35-22)27(40)39(28(41)37-26)14-13-38(29(42)44-30(2,3)4)17-19-9-5-8-12-21(19)31(32,33)34/h5,8-9,12,15-16,20H,6-7,10-11,13-14,17H2,1-4H3,(H,36,37,41)
InChIKeySOYZCQLSOIQHFM-UHFFFAOYSA-N
MW613.64 g/mol
LogP5.72
Rot. Bonds7

About tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 123533164) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID123533164
Molecular FormulaC31H34F3N5O5
Molecular Weight613.64 g/mol
Exact Mass613.25
IUPAC Nametert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1cc2nc3c(=O)n(CCN(Cc4ccccc4C(F)(F)F)C(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C31H34F3N5O5/c1-18-15-22-23(16-24(18)43-20-10-6-7-11-20)36-26-25(35-22)27(40)39(28(41)37-26)14-13-38(29(42)44-30(2,3)4)17-19-9-5-8-12-21(19)31(32,33)34/h5,8-9,12,15-16,20H,6-7,10-11,13-14,17H2,1-4H3,(H,36,37,41)
InChIKeySOYZCQLSOIQHFM-UHFFFAOYSA-N
XLogP5.72
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 46249324
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CID 23262516
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CID 68018394
CID 68018394
CID 91356158
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CID 91442971
CID 91442971
CID 123266709
CID 123266709
CID 123911616
CID 123911616
CID 123920818
CID 123920818
CID 123939965
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CID 141260349
CID 141260349
CID 156089902
CID 156089902
CID 16766528
CID 16766528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (CID 123533164) is tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is Cc1cc2nc3c(=O)n(CCN(Cc4ccccc4C(F)(F)F)C(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1.
What is the InChIKey of tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is SOYZCQLSOIQHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O5/c1-18-15-22-23(16-24(18)43-20-10-6-7-11-20)36-26-25(35-22)27(40)39(28(41)37-26)14-13-38(29(42)44-30(2,3)4)17-19-9-5-8-12-21(19)31(32,33)34/h5,8-9,12,15-16,20H,6-7,10-11,13-14,17H2,1-4H3,(H,36,37,41).
What are the key properties of tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 613.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 123533164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).