tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate

C21H31N5O2 — CID 167460629

IUPACtert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@H](n2cc3c4c(ncnc42)NCCCC3)C1
InChIInChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)23-11-14-7-8-16(10-14)26-12-15-6-4-5-9-22-18-17(15)19(26)25-13-24-18/h12-14,16H,4-11H2,1-3H3,(H,23,27)(H,22,24,25)/t14-,16+/m1/s1
InChIKeyIBDCWOLGYUKXGV-ZBFHGGJFSA-N
MW385.51 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate

tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate (PubChem CID 167460629) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate
PubChem CID167460629
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Nametert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CC[C@H](n2cc3c4c(ncnc42)NCCCC3)C1
InChIInChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)23-11-14-7-8-16(10-14)26-12-15-6-4-5-9-22-18-17(15)19(26)25-13-24-18/h12-14,16H,4-11H2,1-3H3,(H,23,27)(H,22,24,25)/t14-,16+/m1/s1
InChIKeyIBDCWOLGYUKXGV-ZBFHGGJFSA-N
XLogP4.05
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate (CID 167460629) is tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](n2cc3c4c(ncnc42)NCCCC3)C1.
What is the InChIKey of tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate?
The InChIKey is IBDCWOLGYUKXGV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)23-11-14-7-8-16(10-14)26-12-15-6-4-5-9-22-18-17(15)19(26)25-13-24-18/h12-14,16H,4-11H2,1-3H3,(H,23,27)(H,22,24,25)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate?
tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 167460629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).