tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C32H42N8O4 — CID 90908977

IUPACtert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCN1CN=C(N2CCCC2COc2cccc3ccc(N4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)cc23)c2[nH]cnc21
InChIInChI=1S/C32H42N8O4/c1-32(2,3)44-31(42)33-18-27(41)39-15-13-38(14-16-39)23-11-10-22-7-5-9-26(25(22)17-23)43-19-24-8-6-12-40(24)30-28-29(35-20-34-28)37(4)21-36-30/h5,7,9-11,17,20,24H,6,8,12-16,18-19,21H2,1-4H3,(H,33,42)(H,34,35)
InChIKeyMPQVPGPVFNIMQC-UHFFFAOYSA-N
MW602.74 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 90908977) has the molecular formula C32H42N8O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID90908977
Molecular FormulaC32H42N8O4
Molecular Weight602.74 g/mol
Exact Mass602.33
IUPAC Nametert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCN1CN=C(N2CCCC2COc2cccc3ccc(N4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)cc23)c2[nH]cnc21
InChIInChI=1S/C32H42N8O4/c1-32(2,3)44-31(42)33-18-27(41)39-15-13-38(14-16-39)23-11-10-22-7-5-9-26(25(22)17-23)43-19-24-8-6-12-40(24)30-28-29(35-20-34-28)37(4)21-36-30/h5,7,9-11,17,20,24H,6,8,12-16,18-19,21H2,1-4H3,(H,33,42)(H,34,35)
InChIKeyMPQVPGPVFNIMQC-UHFFFAOYSA-N
XLogP3.43
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-oxo-2-[4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]ethyl]carbamate
CID 76800275
2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
CID 67448234
tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate
CID 70245858
tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate
CID 58483840
6-[(2R)-2-[[7-(3-propan-2-yloxypyrrolidin-1-yl)naphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 118084731
tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 163582357
tert-butyl N-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]carbamate
CID 174664106
6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142744156
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543127
tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 59568168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 90908977) is tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate is CN1CN=C(N2CCCC2COc2cccc3ccc(N4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)cc23)c2[nH]cnc21.
What is the InChIKey of tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is MPQVPGPVFNIMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O4/c1-32(2,3)44-31(42)33-18-27(41)39-15-13-38(14-16-39)23-11-10-22-7-5-9-26(25(22)17-23)43-19-24-8-6-12-40(24)30-28-29(35-20-34-28)37(4)21-36-30/h5,7,9-11,17,20,24H,6,8,12-16,18-19,21H2,1-4H3,(H,33,42)(H,34,35).
What are the key properties of tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 602.74 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[8-[[1-(3-methyl-2,7-dihydropurin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90908977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).