tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate

C28H48N4O4 — CID 118963036

IUPACtert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1c(C2CCC3(CCCCO3)CC2)n[nH]c1C1CCCCO1
InChIInChI=1S/C28H48N4O4/c1-27(2,3)36-26(33)32(5)17-16-31(4)20-22-24(29-30-25(22)23-10-6-8-18-34-23)21-11-14-28(15-12-21)13-7-9-19-35-28/h21,23H,6-20H2,1-5H3,(H,29,30)
InChIKeyPTMQZHOTAQOAAH-UHFFFAOYSA-N
MW504.72 g/mol
LogP5.55
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 118963036) has the molecular formula C28H48N4O4 and a molecular weight of 504.72 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate
PubChem CID118963036
Molecular FormulaC28H48N4O4
Molecular Weight504.72 g/mol
Exact Mass504.37
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1c(C2CCC3(CCCCO3)CC2)n[nH]c1C1CCCCO1
InChIInChI=1S/C28H48N4O4/c1-27(2,3)36-26(33)32(5)17-16-31(4)20-22-24(29-30-25(22)23-10-6-8-18-34-23)21-11-14-28(15-12-21)13-7-9-19-35-28/h21,23H,6-20H2,1-5H3,(H,29,30)
InChIKeyPTMQZHOTAQOAAH-UHFFFAOYSA-N
XLogP5.55
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 118963036) is tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1c(C2CCC3(CCCCO3)CC2)n[nH]c1C1CCCCO1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The InChIKey is PTMQZHOTAQOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O4/c1-27(2,3)36-26(33)32(5)17-16-31(4)20-22-24(29-30-25(22)23-10-6-8-18-34-23)21-11-14-28(15-12-21)13-7-9-19-35-28/h21,23H,6-20H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 504.72 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[5-(oxan-2-yl)-3-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 118963036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).