N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate

C20H27N5O4 — CID 67029234

IUPACN-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate
SMILESCC(C)(C)[N+]1(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CCC(NC(=O)[O-])CC1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)25(8-6-13(7-9-25)22-19(28)29)12-14-11-23-16(26)5-4-15-18(23)24(14)17(27)10-21-15/h4-5,10,13-14,22H,6-9,11-12H2,1-3H3
InChIKeyDSIALUFSPBZUPN-UHFFFAOYSA-N
MW401.47 g/mol
LogP-0.18
Rot. Bonds3

About N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate

N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate (PubChem CID 67029234) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate.

Molecular Properties

Compound NameN-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate
PubChem CID67029234
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC NameN-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate
SMILESCC(C)(C)[N+]1(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CCC(NC(=O)[O-])CC1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)25(8-6-13(7-9-25)22-19(28)29)12-14-11-23-16(26)5-4-15-18(23)24(14)17(27)10-21-15/h4-5,10,13-14,22H,6-9,11-12H2,1-3H3
InChIKeyDSIALUFSPBZUPN-UHFFFAOYSA-N
XLogP-0.18
TPSA109.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate?
The IUPAC name of N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate (CID 67029234) is N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate.
What is the SMILES notation for N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate?
The canonical SMILES for N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate is CC(C)(C)[N+]1(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CCC(NC(=O)[O-])CC1.
What is the InChIKey of N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate?
The InChIKey is DSIALUFSPBZUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2,3)25(8-6-13(7-9-25)22-19(28)29)12-14-11-23-16(26)5-4-15-18(23)24(14)17(27)10-21-15/h4-5,10,13-14,22H,6-9,11-12H2,1-3H3.
What are the key properties of N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate?
N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate has a molecular weight of 401.47 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate is sourced from PubChem (CID 67029234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).