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

C31H38N8O4 — CID 76800275

IUPACtert-butyl N-[2-oxo-2-[4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2ccc3cccc(OCC4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1
InChIInChI=1S/C31H38N8O4/c1-31(2,3)43-30(41)32-17-26(40)38-14-12-37(13-15-38)22-10-9-21-6-4-8-25(24(21)16-22)42-18-23-7-5-11-39(23)29-27-28(34-19-33-27)35-20-36-29/h4,6,8-10,16,19-20,23H,5,7,11-15,17-18H2,1-3H3,(H,32,41)(H,33,34,35,36)
InChIKeyNFMTVAGUKRSOOP-UHFFFAOYSA-N
MW586.70 g/mol
LogP3.73
Rot. Bonds7

About 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

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 (PubChem CID 76800275) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]ethyl]carbamate
PubChem CID76800275
Molecular FormulaC31H38N8O4
Molecular Weight586.70 g/mol
Exact Mass586.30
IUPAC Nametert-butyl N-[2-oxo-2-[4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2ccc3cccc(OCC4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1
InChIInChI=1S/C31H38N8O4/c1-31(2,3)43-30(41)32-17-26(40)38-14-12-37(13-15-38)22-10-9-21-6-4-8-25(24(21)16-22)42-18-23-7-5-11-39(23)29-27-28(34-19-33-27)35-20-36-29/h4,6,8-10,16,19-20,23H,5,7,11-15,17-18H2,1-3H3,(H,32,41)(H,33,34,35,36)
InChIKeyNFMTVAGUKRSOOP-UHFFFAOYSA-N
XLogP3.73
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2ccc3cccc(OCC4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1.
What is the InChIKey of 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?
The InChIKey is NFMTVAGUKRSOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-31(2,3)43-30(41)32-17-26(40)38-14-12-37(13-15-38)22-10-9-21-6-4-8-25(24(21)16-22)42-18-23-7-5-11-39(23)29-27-28(34-19-33-27)35-20-36-29/h4,6,8-10,16,19-20,23H,5,7,11-15,17-18H2,1-3H3,(H,32,41)(H,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 586.70 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76800275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).