(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C18H21N5O3 — CID 135207310

IUPAC(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCN(C)C(=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H21N5O3/c1-20(2)17(24)16-15-13(9-19-21(15)3)14-10-22(16)18(25)23(14)26-11-12-7-5-4-6-8-12/h4-9,14,16H,10-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyIVXKZZILSATYPX-HOCLYGCPSA-N
MW355.40 g/mol
LogP1.47
Rot. Bonds4

About (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 135207310) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID135207310
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCN(C)C(=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H21N5O3/c1-20(2)17(24)16-15-13(9-19-21(15)3)14-10-22(16)18(25)23(14)26-11-12-7-5-4-6-8-12/h4-9,14,16H,10-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyIVXKZZILSATYPX-HOCLYGCPSA-N
XLogP1.47
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide with MolForge

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Related Compounds

(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
CID 135376527
2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide
CID 135376681
7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
CID 140548547
(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 68929511
(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376318
4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one
CID 135376530
tert-butyl N-[2-[[2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
CID 146626038
[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate
CID 135376356
5-[(2E)-2-[tert-butyl(dimethyl)silyl]oxyimino-2-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 162453078
tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one
CID 159683886
[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135376818

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 135207310) is (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is CN(C)C(=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is IVXKZZILSATYPX-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-20(2)17(24)16-15-13(9-19-21(15)3)14-10-22(16)18(25)23(14)26-11-12-7-5-4-6-8-12/h4-9,14,16H,10-11H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 135207310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).