N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate

C22H32N4O4 — CID 67363785

IUPACN-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
SMILESCC1CC(=O)N2C[C@H](C[N+]3(C(C)(C)C)CCC(NC(=O)[O-])CC3)n3c2c1ccc3=O
InChIInChI=1S/C22H32N4O4/c1-14-11-19(28)24-12-16(25-18(27)6-5-17(14)20(24)25)13-26(22(2,3)4)9-7-15(8-10-26)23-21(29)30/h5-6,14-16,23H,7-13H2,1-4H3/t14?,15?,16-,26?/m1/s1
InChIKeyBIRZLPYFBQZCRA-RFONNVFCSA-N
MW416.52 g/mol
LogP0.95
Rot. Bonds3

About N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate

N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate (PubChem CID 67363785) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate.

Molecular Properties

Compound NameN-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
PubChem CID67363785
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
SMILESCC1CC(=O)N2C[C@H](C[N+]3(C(C)(C)C)CCC(NC(=O)[O-])CC3)n3c2c1ccc3=O
InChIInChI=1S/C22H32N4O4/c1-14-11-19(28)24-12-16(25-18(27)6-5-17(14)20(24)25)13-26(22(2,3)4)9-7-15(8-10-26)23-21(29)30/h5-6,14-16,23H,7-13H2,1-4H3/t14?,15?,16-,26?/m1/s1
InChIKeyBIRZLPYFBQZCRA-RFONNVFCSA-N
XLogP0.95
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate?
The IUPAC name of N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate (CID 67363785) is N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate.
What is the SMILES notation for N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate?
The canonical SMILES for N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate is CC1CC(=O)N2C[C@H](C[N+]3(C(C)(C)C)CCC(NC(=O)[O-])CC3)n3c2c1ccc3=O.
What is the InChIKey of N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate?
The InChIKey is BIRZLPYFBQZCRA-RFONNVFCSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-14-11-19(28)24-12-16(25-18(27)6-5-17(14)20(24)25)13-26(22(2,3)4)9-7-15(8-10-26)23-21(29)30/h5-6,14-16,23H,7-13H2,1-4H3/t14?,15?,16-,26?/m1/s1.
What are the key properties of N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate?
N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate is sourced from PubChem (CID 67363785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).