N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate

C22H30N4O4 — CID 67362154

IUPACN-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
SMILESCc1cc(=O)n2c3c1ccc(=O)n3[C@@H](C[N+]1(C(C)(C)C)CCC(NC(=O)[O-])CC1)C2
InChIInChI=1S/C22H30N4O4/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/h5-6,11,15-16,23H,7-10,12-13H2,1-4H3/t15?,16-,26?/m1/s1
InChIKeyWXADBUDQYHURDQ-ZFHDXYCBSA-N
MW414.51 g/mol
LogP0.74
Rot. Bonds3

About N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-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-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate (PubChem CID 67362154) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 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-6,8(12),9-trien-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-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
PubChem CID67362154
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
SMILESCc1cc(=O)n2c3c1ccc(=O)n3[C@@H](C[N+]1(C(C)(C)C)CCC(NC(=O)[O-])CC1)C2
InChIInChI=1S/C22H30N4O4/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/h5-6,11,15-16,23H,7-10,12-13H2,1-4H3/t15?,16-,26?/m1/s1
InChIKeyWXADBUDQYHURDQ-ZFHDXYCBSA-N
XLogP0.74
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-(1-{[(1R)-4,9-Dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-methyl-4-piperidinyl)-2,2,2-trifluoroacetamide
CID 86642105
2-[[4-[[(E,4Z)-4-ethylidene-6-fluorohept-5-enyl]amino]piperidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 143896404
3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one
CID 143896377
1-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001722
1,1-Dimethylethyl {1-[(4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl)methyl]-4-piperidinyl}carbamate
CID 58001733
(1R)-1-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001796
1,1-Dimethylethyl {1-[(4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl)methyl]-4-piperidinyl}carbamate
CID 58001798
1,1-dimethylethyl (1-{[(2R)-4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-4-piperidinyl)carbamate
CID 58200884
1,1-Dimethylethyl (1-{[(1R)-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-piperidinyl)carbamate
CID 58200902
1,1-Dimethylethyl (1-{[(2R)-7-methyl-4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-4-piperidinyl)carbamate
CID 58506919
1,1-Dimethylethyl (1-{[(1R)-6-methyl-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-piperidinyl)carbamate
CID 58506920
(1R)-1-[(4-amino-1-piperidinyl)methyl]-6-methyl-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58506925

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-6,8(12),9-trien-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-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate (CID 67362154) is N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-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-6,8(12),9-trien-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-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate is Cc1cc(=O)n2c3c1ccc(=O)n3[C@@H](C[N+]1(C(C)(C)C)CCC(NC(=O)[O-])CC1)C2.
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-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate?
The InChIKey is WXADBUDQYHURDQ-ZFHDXYCBSA-N. The full InChI is InChI=1S/C22H30N4O4/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/h5-6,11,15-16,23H,7-10,12-13H2,1-4H3/t15?,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-6,8(12),9-trien-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-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-6,8(12),9-trien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate is sourced from PubChem (CID 67362154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).